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DOE OSTI2020

Materials Data on InPH5NO5 by Materials Project

(NH4)In(OH)PO4 crystallizes in the tetragonal P4_32_12 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 two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of In–O bond distances ranging from 2.13–2.20 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 PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 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 N3- and one O2- atom. The H–O bond length is 1.75 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fifth 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 TlInS2 by Materials Project

TlInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2BiSe4I by Materials Project

In2BiSe4I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two In2BiSe4I ribbons oriented in the (1, 0, 0) direction. there are two 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 BiSe5 square pyramids, edges with two equivalent InSe6 octahedra, edges with three equivalent BiSe5 square pyramids, and edges with two equivalent InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.68–3.11 Å. In the second In3+ site, In3+ is bonded to three Se2- and one I1- atom to form InSe3I tetrahedra that share corners with two equivalent InSe3I tetrahedra and edges with two equivalent InSe6 octahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) In–Se bond lengths. The In–I bond length is 2.76 Å. Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.74–3.13 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInSe2 by Materials Project

CsInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.26 Å. There are two 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 2.62–2.65 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 2.62–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4In2S5 by Materials Project

Cs4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.84 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.97 Å) and three longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.00 Å) and three longer (2.06 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.67 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 ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent InO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There are a spread of In–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInTe2 by Materials Project

CsInTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.00–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.59 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Cs1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2Cu2S5 by Materials Project

Cu2ZnIn2S5 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five InS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three CuS4 tetrahedra, and corners with eight InS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five CuS4 tetrahedra, and corners with five InS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with five CuS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three InS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one In3+ atom to form corner-sharing SZnInCu2 tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SZn2InCu tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, one Zn2+, and two equivalent In3+ atoms to form corner-sharing SZnIn2Cu tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2In2O5 by Materials Project

Zn2In2O5 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.98 Å) and three longer (2.10 Å) Zn–O bond lengths. 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 three equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.25 Å) and three longer (2.27 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.01–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and edges with three equivalent OZnIn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with three equivalent OZnIn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnIn3 trigonal pyramids, and edges with three equivalent OZn3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In2O7 by Materials Project

Ba4In2O7 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Ba4In2O7 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share a cornercorner with one InO6 octahedra, corners with four equivalent BaO5 square pyramids, corners with four equivalent InO5 trigonal bipyramids, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.37 Å) and four longer (2.99 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.58 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.05 Å) Ba–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share corners with four equivalent BaO5 square pyramids and corners with four equivalent InO5 trigonal bipyramids. There are one shorter (2.07 Å) and four longer (2.22 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–O bond distances ranging from 2.12–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with two equivalent OBa5In octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa5In octahedra, corners with four equivalent OBa4In square pyramids, edges with two equivalent OBa4In2 octahedra, faces with six OBa5In octahedra, and faces with two equivalent OBa4In square pyramids. The corner-sharing octahedra tilt angles range from 3–51°. In the third O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form OBa5In octahedra that share corners with eight OBa5In octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with eight OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the fourth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form distorted OBa5In octahedra that share corners with twelve OBa5In octahedra, a cornercorner with one OBa4In square pyramid, edges with eight OBa5In octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one In3+ atom to form distorted OBa4In square pyramids that share corners with nine OBa5In octahedra, corners with four equivalent OBa4In square pyramids, edges with four equivalent OBa4In square pyramids, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In4(Ge3As7)2 by Materials Project

K5In4(Ge3As7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.49–3.76 Å. In the second K1+ site, K1+ is bonded to six As+2.93- atoms to form distorted KAs6 octahedra that share corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs6 octahedra, and edges with four equivalent InAs4 tetrahedra. There are two shorter (3.29 Å) and four longer (3.53 Å) K–As bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.40–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share corners with four InAs4 tetrahedra and edges with two equivalent KAs6 octahedra. There are a spread of In–As bond distances ranging from 2.65–2.75 Å. In the second In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share a cornercorner with one KAs6 octahedra and corners with four InAs4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are two shorter (2.52 Å) and one longer (2.54 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ge–As bond lengths. There are seven inequivalent As+2.93- sites. In the first As+2.93- site, As+2.93- is bonded in a 6-coordinate geometry to three K1+, one In3+, and two equivalent Ge4+ atoms. In the second As+2.93- site, As+2.93- is bonded to two equivalent K1+, two equivalent In3+, and one Ge4+ atom to form distorted AsK2In2Ge trigonal bipyramids that share corners with six AsK3In3 octahedra, corners with four equivalent AsK2Ge3 square pyramids, an edgeedge with one AsK2Ge3 square pyramid, and edges with two equivalent AsK2In2Ge trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–68°. In the third As+2.93- site, As+2.93- is bonded to two equivalent K1+ and three Ge4+ atoms to form distorted AsK2Ge3 square pyramids that share corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and an edgeedge with one AsK2In2Ge trigonal bipyramid. In the fourth As+2.93- site, As+2.93- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent As+2.93- atoms. Both As–As bond lengths are 2.54 Å. In the fifth As+2.93- site, As+2.93- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and two equivalent As+2.93- atoms. In the sixth As+2.93- site, As+2.93- is bonded to three K1+ and three In3+ atoms to form AsK3In3 octahedra that share corners with three AsK3In3 octahedra, corners with two equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3In3 octahedra, and a faceface with one AsK3InGe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh As+2.93- site, As+2.93- is bonded to three K1+, one In3+, and two equivalent Ge4+ atoms to form distorted AsK3InGe2 octahedra that share corners with two equivalent AsK3In3 octahedra, corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and a faceface with one AsK3In3 octahedra. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InSb2 by Materials Project

Na3InSb2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, edges with two InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.19 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.24–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.35–3.75 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with six InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.17 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.23–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.17–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with two NaSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.91–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with two equivalent InSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.90–2.96 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3InSe6 by Materials Project

Sm3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.27 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.10 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–Se bond distances ranging from 2.92–3.09 Å. There are two 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 SmSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.90 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent SmSe7 pentagonal bipyramids. There are two shorter (2.76 Å) and four longer (2.77 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 five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the third Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with seven SeSm3In2 trigonal bipyramids, edges with four equivalent SeSm4In square pyramids, and an edgeedge with one SeSm3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SeSm3In2 trigonal bipyramids that share corners with two equivalent SeSm4In square pyramids, corners with five SeSm3In2 trigonal bipyramids, an edgeedge with one SeSm4In square pyramid, and edges with three equivalent SeSm3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Sm3+ and one In3+ atom to form SeSm4In square pyramids that share a cornercorner with one SeSm4In square pyramid, corners with two equivalent SeSm3In2 trigonal bipyramids, edges with two equivalent SeSm4In square pyramids, and edges with five SeSm3In2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3InSe6 by Materials Project

Pr3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Pr–Se bond distances ranging from 2.98–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.14 Å. There are two 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 PrSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.92 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent PrSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with five SePr3In2 trigonal bipyramids, an edgeedge with one SePr4In square pyramid, and edges with three equivalent SePr3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with seven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and an edgeedge with one SePr3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share a cornercorner with one SePr4In square pyramid, corners with two equivalent SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InP2 by Materials Project

Na3InP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.24 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.09–3.41 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with six InP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.97–3.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.27 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 two equivalent InP4 tetrahedra, corners with six NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two NaP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.63–2.71 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3InS6 by Materials Project

Sm3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–S bond distances ranging from 2.79–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.16 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent SmS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.76 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. All In–S bond lengths are 2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, an edgeedge with one SSm4In square pyramid, and edges with three equivalent SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with seven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and an edgeedge with one SSm3In2 trigonal bipyramid. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with two equivalent SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InAs2 by Materials Project

Na3InAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, edges with two InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.91–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.51 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, corners with six InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.90–2.98 Å. In the fifth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.47 Å. In the sixth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.97–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.71–2.77 Å. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(InSe2)2 by Materials Project

SrIn2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.36 Å) Sr–Se bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.27 Å) and four longer (3.38 Å) Sr–Se bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.26–3.41 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2In2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗