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Materials Data on InBiO3 by Materials Project

BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.21 Å) and two longer (2.23 Å) In–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InAu3 by Materials Project

Au3In is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight equivalent Au1- and four equivalent In3+ atoms. There are four shorter (2.97 Å) and four longer (3.07 Å) Au–Au bond lengths. There are two shorter (2.92 Å) and two longer (3.02 Å) Au–In bond lengths. In the second Au1- site, Au1- is bonded to eight Au1- and four equivalent In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten equivalent AuIn4Au8 cuboctahedra, edges with six equivalent AuIn4Au8 cuboctahedra, edges with six equivalent InAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with twelve equivalent AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.02 Å. There are a spread of Au–In bond distances ranging from 2.96–3.09 Å. In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six equivalent InAu12 cuboctahedra, edges with twelve equivalent AuIn4Au8 cuboctahedra, faces with six equivalent InAu12 cuboctahedra, and faces with eight equivalent AuIn4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBr3 by Materials Project

InBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one InBr3 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Br1- atoms to form edge-sharing InBr6 octahedra. All In–Br bond lengths are 2.73 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb11InSb9 by Materials Project

Yb11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.33 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.69 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.56 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.74 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.86 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.42 Å. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–60°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the second Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr11InSb9 by Materials Project

Sr11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–Sb bond distances ranging from 3.24–3.83 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent SrSb7 pentagonal bipyramids, faces with five SrSb6 octahedra, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.96 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.25–4.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.22–3.54 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, edges with four SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.98 Å) and two longer (2.99 Å) In–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one In3+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ and one In3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiIn(SiO3)2 by Materials Project

LiInSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CdInGaS4 by Materials Project

CdInGaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CdInGaS4 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.57 Å) Cd–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.56 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing SCdGa3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InP2Pb by Materials Project

InPbP2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. In3+ is bonded to four equivalent Pb2+ and four equivalent P+2.50- atoms to form distorted InP4Pb4 tetrahedra that share corners with four equivalent PPb4 tetrahedra, edges with six equivalent PPb4 tetrahedra, and edges with twelve equivalent InP4Pb4 tetrahedra. All In–Pb bond lengths are 3.07 Å. All In–P bond lengths are 3.07 Å. Pb2+ is bonded in a distorted body-centered cubic geometry to four equivalent In3+ and four equivalent P+2.50- atoms. All Pb–P bond lengths are 3.07 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four equivalent Pb2+ atoms to form PPb4 tetrahedra that share corners with four equivalent InP4Pb4 tetrahedra, corners with twelve equivalent PPb4 tetrahedra, and edges with six equivalent InP4Pb4 tetrahedra. In the second P+2.50- site, P+2.50- is bonded to four equivalent In3+ atoms to form corner-sharing PIn4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.91 Å. In3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.78–2.90 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, two equivalent In3+, and two equivalent S2- atoms. There are one shorter (2.10 Å) and one longer (3.15 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, one In3+, and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(SiO3)2 by Materials Project

NaInSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(InAs2)2 by Materials Project

Ca3(InAs2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven CaAs6 octahedra, corners with six equivalent InAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, edges with three equivalent InAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Ca–As bond distances ranging from 3.07–3.49 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with ten equivalent CaAs6 octahedra, corners with four equivalent InAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with four equivalent InAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are four shorter (3.02 Å) and two longer (3.30 Å) Ca–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with eight CaAs6 octahedra, corners with two equivalent InAs4 tetrahedra, edges with five CaAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of In–As bond distances ranging from 2.76–2.80 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted AsCa4In2 pentagonal pyramids that share corners with two equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with seven equivalent AsCa5In2 pentagonal bipyramids, and edges with four equivalent AsCa4In2 pentagonal pyramids. In the second As3- site, As3- is bonded to five Ca2+ and two equivalent In3+ atoms to form distorted AsCa5In2 pentagonal bipyramids that share corners with three equivalent AsCa5In2 pentagonal bipyramids, corners with two equivalent AsCa4In2 pentagonal pyramids, edges with six equivalent AsCa5In2 pentagonal bipyramids, and edges with seven equivalent AsCa4In2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on InAgS2 by Materials Project

AgInS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent AgS5 trigonal bipyramids and edges with six equivalent InS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.63–2.71 Å. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with eight equivalent InS5 trigonal bipyramids and edges with six equivalent AgS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent SIn2Ag3 trigonal bipyramids and edges with six equivalent SIn3Ag2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent In3+ atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent SIn3Ag2 trigonal bipyramids and edges with six equivalent SIn2Ag3 trigonal bipyramids.

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Materials Data on InRe4H8NO20 by Materials Project

(Re4In(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two Re4In(H2O5)4 clusters. In each Re4In(H2O5)4 cluster, Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.30 Å) In–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InH8C8N4Cl7 by Materials Project

InCl4(HC2N)4H2Cl(HCl)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of eight aziridine molecules, four hydrochloric acid molecules, two hydrogen hydrochloride molecules, and two InCl4 clusters. In each InCl4 cluster, In3+ is bonded in a 6-coordinate geometry to four Cl1- atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInO3 by Materials Project

SmInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent In3+ atoms to form distorted corner-sharing OSm2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li5InO4 by Materials Project

Li5InO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (2.06 Å) and two longer (2.09 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of corner and edge-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 64–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErInO3 by Materials Project

ErInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.65 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of In–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent In3+ atoms to form distorted corner-sharing OEr2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Sn2O7 by Materials Project

In2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.46 Å) In–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.

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