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DOE OSTI2020

Materials Data on InTeBrO3 by Materials Project

InTeO3Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Br sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing InBr2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) In–O bond lengths. There are one shorter (2.75 Å) and one longer (2.76 Å) In–Br bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPrInO4 by Materials Project

SrPrInO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.73 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of In–O bond distances ranging from 2.18–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted OSrPr2In2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSr2PrIn2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and two equivalent In3+ atoms to form distorted OSr2PrIn2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSrPr2In2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and one In3+ atom to form distorted OSr2PrIn tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one In3+ atom to form distorted OSrPr2In tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te9RuCl8 by Materials Project

RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bond distances ranging from 3.23–3.63 Å. In the fifth Te site, Te is bonded in a 4-coordinate geometry to one Ru2+, two Te, and one Cl1- atom. The Te–Te bond length is 2.88 Å. The Te–Cl bond length is 3.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4InAgS6 by Materials Project

Ba4AgInS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.17–3.44 Å. In the third Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.43 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, an edgeedge with one AgS4 tetrahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.07–3.49 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.57–2.71 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with six SBa5Ag octahedra, edges with four SBa5In octahedra, and faces with two equivalent SBa5In octahedra. The corner-sharing octahedra tilt angles range from 51–56°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Ag1+, and one In3+ atom. In the third S2- site, S2- is bonded to five Ba2+ and one Ag1+ atom to form distorted SBa5Ag octahedra that share corners with ten SBa5In octahedra, edges with four SBa5Ag octahedra, and faces with two equivalent SBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth S2- site, S2- is bonded to five Ba2+ and one Ag1+ atom to form distorted SBa5Ag octahedra that share corners with six SBa5Ag octahedra, edges with four SBa5In octahedra, and faces with two equivalent SBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 52–56°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Ag1+, and one In3+ atom. In the sixth S2- site, S2- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with ten SBa5Ag octahedra, edges with four SBa5Ag octahedra, and faces with two equivalent SBa5In octahedra. The corner-sharing octahedra tilt angles range from 20–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3InFeS7 by Materials Project

Pr3FeInS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.12 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.50–2.57 Å. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.43–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3In tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form corner-sharing SPr3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InFeS7 by Materials Project

La3FeInS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three LaS7 pentagonal bipyramids, edges with three LaS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three LaS7 pentagonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.38–2.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six LaS7 pentagonal bipyramids and edges with three LaS7 pentagonal bipyramids. There are one shorter (2.41 Å) and three longer (2.48 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the second S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the third S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNiAg2F7 by Materials Project

NiAg2InF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ni–F bond distances ranging from 1.99–2.05 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.92 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.11 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 to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe14(IrBr8)2 by Materials Project

(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. In the fourth Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In each TeBr2 cluster, there are three inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.33 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.94 Å) Te–Br bond lengths. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te+0.29+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiH11C3Br3N by Materials Project

InSiC3NH11Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four InSiC3NH11Br3 clusters. In3+ is bonded to one N3- and three Br1- atoms to form InBr3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The In–N bond length is 2.25 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) In–Br bond lengths. Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one InBr3N tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.85 Å. There are three inequivalent C4- sites. In the first 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 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. N3- is bonded in a 2-coordinate geometry to one In3+, one Si4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eleven 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 N3- 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 N3- 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. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInGeO4 by Materials Project

LiInGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of In–O bond distances ranging from 2.14–2.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one Ge4+ atom to form distorted corner-sharing OLi2InGe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaS3 by Materials Project

InGaS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two InGaS3 sheets oriented in the (0, 1, 0) direction. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.26–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InO3F by Materials Project

Ba2InO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.72 Å. There are one shorter (2.73 Å) and four longer (3.07 Å) Ba–F bond lengths. In3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are one shorter (2.13 Å) and four longer (2.15 Å) In–O bond lengths. The In–F bond length is 2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 11°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NbInO6 by Materials Project

Sr2InNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.91 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All In–O bond lengths are 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nb5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nb5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nb5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbS3 by Materials Project

InSbS3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SIn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2O5F2 by Materials Project

Ba3In2O5F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InO5F octahedra. There are four shorter (3.00 Å) and eight longer (3.21 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.71 Å. There are one shorter (2.75 Å) and four longer (3.08 Å) Ba–F bond lengths. In3+ is bonded to five O2- and one F1- atom to form distorted InO5F octahedra that share corners with five equivalent InO5F octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. The In–F bond length is 2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2InSbO6 by Materials Project

Sr2InSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are four shorter (2.19 Å) and two longer (2.20 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one In3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one In3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one In3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6InAs3 by Materials Project

Cs6InAs3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83 Å. In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.64–2.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPO4 by Materials Project

InPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.08–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗