Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IN3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5In4Te4S7 by Materials Project

Ba5In4Te4S7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share corners with eight equivalent InTe2S2 tetrahedra and faces with two equivalent BaS6 pentagonal pyramids. There are two shorter (3.25 Å) and four longer (3.33 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te2- and four S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.76–3.84 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six S2- atoms. There are one shorter (3.85 Å) and one longer (3.87 Å) Ba–Te bond lengths. There are a spread of Ba–S bond distances ranging from 3.30–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form InTe2S2 tetrahedra that share corners with four equivalent BaS6 pentagonal pyramids and corners with three equivalent InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form distorted corner-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.83 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) In–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent In3+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form SBa2In2 tetrahedra that share corners with two equivalent SBa2In2 tetrahedra, corners with six equivalent SBa4In trigonal bipyramids, and edges with two equivalent SBa4In trigonal bipyramids. In the second S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share corners with two equivalent SBa4In square pyramids, corners with three equivalent SBa2In2 tetrahedra, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa4In square pyramid, an edgeedge with one SBa2In2 tetrahedra, and edges with three equivalent SBa4In trigonal bipyramids. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi3Se7I by Materials Project

In2Bi3Se7I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of In–Se bond distances ranging from 2.67–3.32 Å. In the second In3+ site, In3+ is bonded to four Se2- and one I1- atom to form a mixture of distorted edge and corner-sharing InSe4I trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–2.81 Å. The In–I bond length is 3.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.01 Å. Both Bi–I bond lengths are 3.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.07 Å. Both Bi–I bond lengths are 3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.43 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one In3+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. I1- is bonded in a 5-coordinate geometry to one In3+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5Se8 by Materials Project

TlIn5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.38 Å) and four longer (3.97 Å) Tl–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent InSe4 tetrahedra, and edges with two equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 68–80°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–Se bond distances ranging from 2.73–3.18 Å. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.80 Å) and two longer (2.84 Å) In–Se bond lengths. There are four 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 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2GeS6 by Materials Project

Na2In2GeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.77–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one GeS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.81–3.19 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 four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7(InAs2)3 by Materials Project

Cs7(InAs2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.91 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.64–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.05 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.72–3.94 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As+2.67- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.22 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.89–2.94 Å. In the second In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.87–2.97 Å. In the third In3+ site, In3+ is bonded in a distorted T-shaped geometry to three As+2.67- atoms. There are a spread of In–As bond distances ranging from 2.90–2.96 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to three Cs1+ and four As+2.67- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to seven Cs1+ and one As+2.67- atom. In the third As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+, two In3+, and one As+2.67- atom. In the fourth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one As+2.67- atom. In the fifth As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to five Cs1+, two In3+, and one As+2.67- atom. In the sixth As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to six Cs1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn10CuS16 by Materials Project

NaCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Na–S bond lengths are 2.62 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.37 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one NaS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.54 Å) and two longer (2.57 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaSnO5 by Materials Project

InGaSnO5 crystallizes in the monoclinic P2/m 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 SnO6 octahedra, corners with five GaO4 tetrahedra, and edges with four InO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with three GaO4 tetrahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three InO6 octahedra, corners with four SnO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with five InO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent InO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.02 Å) and four longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.10 Å) and two longer (2.15 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent InO6 octahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Sn4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCdInTe3 by Materials Project

CsCdInTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.91 Å) and four longer (4.02 Å) Cs–Te bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.89 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Cd–Te bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Cd–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four CdTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four CdTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.86 Å) In–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two In3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In2SiS6 by Materials Project

Na2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one SiS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.13 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 four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.14 Å) and one longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIn2(P2O7)2 by Materials Project

BaIn2P4O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.17 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 PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.22 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 2.14–2.18 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 InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSi2H19C7Br2 by Materials Project

InSi2C7H19Br2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one InSi2C7H19Br2 ribbon oriented in the (0, 1, -1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one C4- and four Br1- atoms. The In–C bond length is 2.19 Å. There are a spread of In–Br bond distances ranging from 2.63–3.17 Å. In the second In3+ site, In3+ is bonded to one C4- and four Br1- atoms to form distorted InCBr4 trigonal bipyramids that share corners with two SiC4 tetrahedra and an edgeedge with one InCBr4 trigonal bipyramid. The In–C bond length is 2.19 Å. There are a spread of In–Br bond distances ranging from 2.61–3.14 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one SiC4 tetrahedra and a cornercorner with one InCBr4 trigonal bipyramid. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one SiC4 tetrahedra and a cornercorner with one InCBr4 trigonal bipyramid. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are fourteen inequivalent C4- sites. In the first C4- site, C4- is bonded to one In3+, two Si4+, and one H1+ atom to form distorted corner-sharing CInSi2H tetrahedra. The C–H bond length is 1.11 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded in a 4-coordinate geometry to one In3+, two Si4+, and one H1+ atom. The C–H bond length is 1.11 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are thirty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInHgS3 by Materials Project

CsHgInS3 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 S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.15 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four InS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Hg–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with four HgS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, two Hg2+, and one In3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInTe3O8 by Materials Project

RbInTe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.22 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) In–O bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.91 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one In3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one In3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one In3+, and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one In3+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZnIn2F12 by Materials Project

Li4ZnIn2F12 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent InF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one InF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.99–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent InF6 octahedra, an edgeedge with one ZnF6 octahedra, an edgeedge with one InF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Li–F bond distances ranging from 2.06–2.17 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent LiF6 octahedra, edges with two equivalent InF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Li–F bond distances ranging from 1.89–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six InF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are four shorter (2.04 Å) and two longer (2.15 Å) Li–F bond lengths. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six InF6 octahedra and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.05 Å) and four longer (2.06 Å) Zn–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent ZnF6 octahedra, corners with eight LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (2.12 Å) and two longer (2.14 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with eight LiF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are four shorter (2.12 Å) and two longer (2.13 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Zn2+, and one In3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Zn2+, and one In3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InP3 by Materials Project

K6InP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.31–3.48 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.31–3.52 Å. In the third K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.33–3.65 Å. In the fourth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.28–3.55 Å. In the fifth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.37–3.47 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.41–3.46 Å. In the seventh K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.33–3.65 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.21–3.68 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.70 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.73 Å. In the eleventh K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.54 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of K–P bond distances ranging from 3.30–3.53 Å. There are two inequivalent In3+ sites. In the first 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 2.56–2.58 Å. In the second 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 2.54–2.60 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to seven K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2SiS6 by Materials Project

Li2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.74 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.59 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 two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.53 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnInTe3 by Materials Project

CsMnInTe3 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 Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.56 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 3.90–4.57 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InAs3 by Materials Project

K6InAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.34–3.61 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with four KKAs4 tetrahedra and edges with four KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.64 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.63 Å. In the fourth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.36–3.47 Å. In the fifth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.50 Å. There are a spread of K–As bond distances ranging from 3.36–3.73 Å. In the sixth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.49–3.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.41–3.81 Å. In the eighth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.49 Å. There are a spread of K–As bond distances ranging from 3.38–3.72 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.40–3.78 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.65 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.93 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.70 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.69 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗