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DOE OSTI2020

Materials Data on InClO by Materials Project

InOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOCl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing InCl2O4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.17 Å) and two longer (2.26 Å) In–O bond lengths. Both In–Cl bond lengths are 2.55 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InBrO by Materials Project

InOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOBr sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing InBr2O4 octahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (2.17 Å) and two longer (2.28 Å) In–O bond lengths. Both In–Br bond lengths are 2.71 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3(InP2)2 by Materials Project

Sr3(InP2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with four equivalent InP4 tetrahedra. There are four shorter (3.03 Å) and two longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 square pyramids that share corners with five equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with three equivalent InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Sr–P bond distances ranging from 3.05–3.24 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with three equivalent SrP5 square pyramids, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PSr4In2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on In2Si2O7 by Materials Project

In2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent InO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTeI by Materials Project

InTeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeI sheet oriented in the (0, 0, 1) direction. In3+ is bonded to three equivalent Te2- and one I1- atom to form a mixture of corner and edge-sharing InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.84–2.90 Å. The In–I bond length is 2.76 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. I1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InTeBr by Materials Project

InTeBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeBr sheet oriented in the (1, 0, 0) direction. In3+ is bonded to three equivalent Te2- and one Br1- atom to form a mixture of distorted edge and corner-sharing InTe3Br tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. The In–Br bond length is 2.57 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. Br1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca11InSb9 by Materials Project

Ca11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two CaSb6 octahedra, and faces with five CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with eight CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, faces with five CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.78 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with eight CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and faces with three CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.48 Å. In the fifth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent CaSb7 pentagonal bipyramids, faces with five CaSb6 octahedra, faces with two equivalent CaSb7 pentagonal bipyramids, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.75 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with four CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.60 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with six CaSb7 pentagonal bipyramids, edges with four CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. All In–Sb bond lengths are 2.93 Å. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one In3+ atom. In the second Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InAgSe2 by Materials Project

AgInSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ag–Se bond distances ranging from 2.83–3.01 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of In–Se bond distances ranging from 2.79–2.84 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
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Materials Data on InHO2 by Materials Project

InOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of In–O bond distances ranging from 2.17–2.28 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent In3+ and one H1+ atom to form distorted corner-sharing OIn3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent In3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2LiInAs2 by Materials Project

K2LiInAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.44–3.52 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.61 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent InAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.81 Å) and two longer (2.83 Å) Li–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one InAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.74 Å) and two longer (2.75 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In2Ge2O7 by Materials Project

In2Ge2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent InO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca9In(PO4)7 by Materials Project

Ca9In(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAg3(PO4)2 by Materials Project

Ag3In(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.97 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.25 Å) and four longer (2.77 Å) Ag–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2AlInO5 by Materials Project

Ba2InAlO5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.72 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent InO6 octahedra, and faces with two equivalent AlO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.17 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.21 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InBi2S4Cl by Materials Project

InBi2S4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are two shorter (2.62 Å) and four longer (2.69 Å) In–S bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.32 Å. Both Bi–Cl bond lengths are 3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+, three equivalent Bi3+, and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.66 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent In3+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ and six S2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba5Al2In2IrClO13 by Materials Project

Ba5IrIn2Al2O13Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (2.99 Å) and three longer (3.43 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.83 Å) and six longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.03 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent InO6 octahedra. All Ir–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent AlO4 tetrahedra, a faceface with one BaCl3O9 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (2.10 Å) and three longer (2.30 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with three equivalent BaCl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Al3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.43 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir5+, and one In3+ atom. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Zn5In2O11 by Materials Project

Ba3Zn5In2O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.95 Å) and three longer (1.96 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.98 Å) and two longer (2.05 Å) Zn–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two Zn2+, and one In3+ atom to form distorted OBa2Zn2In trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2Zn2In trigonal bipyramids, and edges with four equivalent OBa2Zn2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6In2Si2P12O49 by Materials Project

Ti6In2Si2P12O49 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one InO6 octahedra. There are three shorter (1.85 Å) and three longer (2.15 Å) Ti–O bond lengths. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) In–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two equivalent InO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

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