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DOE OSTI2020

Materials Data on Ba2DyInSe5 by Materials Project

Ba2DyInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.66 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share edges with two equivalent DySe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent DySe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Dy3+ atom to form SeBa4Dy square pyramids that share corners with two equivalent SeBa3Dy2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Dy2 trigonal bipyramids, edges with three equivalent SeBa3Dy2In octahedra, edges with four SeBa4Dy square pyramids, and edges with three equivalent SeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted SeBa3Dy2 trigonal bipyramids that share corners with two equivalent SeBa3Dy2In octahedra, corners with six SeBa4Dy square pyramids, edges with three equivalent SeBa3Dy2In octahedra, edges with four SeBa4Dy square pyramids, and edges with two equivalent SeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Dy3+, and one In3+ atom to form distorted SeBa3Dy2In octahedra that share corners with six SeBa4Dy square pyramids, corners with two equivalent SeBa3Dy2 trigonal bipyramids, edges with two equivalent SeBa3Dy2In octahedra, edges with three equivalent SeBa4Dy square pyramids, edges with three equivalent SeBa3Dy2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Dy2In octahedra, corners with four equivalent SeBa4Dy square pyramids, corners with four equivalent SeBa3Dy2 trigonal bipyramids, edges with four SeBa4Dy square pyramids, an edgeedge with one SeBa3Dy2 trigonal bipyramid, and a faceface with one SeBa3Dy2In octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Dy3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InSbTe5 by Materials Project

Ba2InSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.97 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent SbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.81–2.89 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share edges with two equivalent SbTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.88–3.57 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Sb3+ atom. In the second Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa4Sb square pyramids and edges with four TeBa4In square pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In3+, and two equivalent Sb3+ atoms. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Sb3+ atom to form TeBa4Sb square pyramids that share corners with four equivalent TeBa4In square pyramids and edges with four TeBa4Sb square pyramids. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnIn2NiO6 by Materials Project

In2NiMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, one Ni4+, and two equivalent In3+ atoms to form distorted corner-sharing OMnIn2Ni trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mn2+, one Ni4+, and three equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Ni4+, and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdInSe5 by Materials Project

Ba2NdInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.62 Å. Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share edges with two equivalent NdSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Nd–Se bond distances ranging from 2.85–3.18 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent NdSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Nd3+ atom to form SeBa4Nd square pyramids that share corners with two equivalent SeBa3Nd2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with three equivalent SeBa3Nd2In octahedra, edges with four SeBa4Nd square pyramids, and edges with three equivalent SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with two equivalent SeBa3Nd2In octahedra, corners with six SeBa4Nd square pyramids, edges with three equivalent SeBa3Nd2In octahedra, edges with four SeBa4Nd square pyramids, and edges with two equivalent SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted SeBa3Nd2In octahedra that share corners with six SeBa4Nd square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa3Nd2In octahedra, edges with three equivalent SeBa4Nd square pyramids, edges with three equivalent SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Nd2In octahedra, corners with four equivalent SeBa4Nd square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, edges with four SeBa4Nd square pyramids, an edgeedge with one SeBa3Nd2 trigonal bipyramid, and a faceface with one SeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Nd3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdInTe5 by Materials Project

Ba2NdInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share edges with two equivalent NdTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Nd–Te bond distances ranging from 3.08–3.38 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent NdTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.92 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Nd3+ atom to form TeBa4Nd square pyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with three equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted TeBa3Nd2 trigonal bipyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with six TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with two equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted TeBa3Nd2In octahedra that share corners with six TeBa4Nd square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with two equivalent TeBa3Nd2In octahedra, edges with three equivalent TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4Nd square pyramids, corners with four equivalent TeBa3Nd2 trigonal bipyramids, edges with four TeBa4Nd square pyramids, an edgeedge with one TeBa3Nd2 trigonal bipyramid, and a faceface with one TeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–64°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2AgTe3Cl by Materials Project

AgIn2Te3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to five Te2- and one Cl1- atom to form distorted InTe5Cl octahedra that share corners with six equivalent InTe5Cl octahedra, edges with four equivalent AgTe6 octahedra, and edges with four equivalent InTe5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (3.05 Å) and one longer (3.08 Å) In–Te bond lengths. The In–Cl bond length is 2.62 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+ and four equivalent In3+ atoms to form TeIn4Ag square pyramids that share corners with five equivalent TeIn4Ag square pyramids, edges with four equivalent TeIn2Ag4 octahedra, and edges with four equivalent TeIn4Ag square pyramids. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag4 octahedra that share corners with four equivalent TeIn2Ag4 octahedra, edges with four equivalent TeIn2Ag4 octahedra, and edges with eight equivalent TeIn4Ag square pyramids. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a linear geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InF6 by Materials Project

Na3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Na–F bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.88 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of In–F bond distances ranging from 2.10–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one In3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form distorted corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7In2(Se3F4)2 by Materials Project

Ba7F8(InSe3)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ba7F8 ribbons oriented in the (0, 1, 0) direction and four InSe3 ribbons oriented in the (0, 1, 0) direction. In each Ba7F8 ribbon, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.60 Å) and one longer (2.67 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.58 Å) and one longer (2.63 Å) Ba–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In each InSe3 ribbon, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YInSe5 by Materials Project

Ba2YInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.68 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with two equivalent YSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Y–Se bond distances ranging from 2.77–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent YSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Y3+ atom to form SeBa4Y square pyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with three equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted SeBa3Y2 trigonal bipyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with six SeBa4Y square pyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with two equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted SeBa3Y2In octahedra that share corners with six SeBa4Y square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with two equivalent SeBa3Y2In octahedra, edges with three equivalent SeBa4Y square pyramids, edges with three equivalent SeBa3Y2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4Y square pyramids, corners with four equivalent SeBa3Y2 trigonal bipyramids, edges with four SeBa4Y square pyramids, an edgeedge with one SeBa3Y2 trigonal bipyramid, and a faceface with one SeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 41–67°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSi4H38C14Cl by Materials Project

InSi4C14H38Cl is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InSi4C14H38Cl cluster. In3+ is bonded to two C4- and two equivalent Cl1- atoms to form distorted InC2Cl2 tetrahedra that share corners with four SiC4 tetrahedra and an edgeedge with one InC2Cl2 tetrahedra. Both In–C bond lengths are 2.21 Å. There are one shorter (2.65 Å) and one longer (2.67 Å) In–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one 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 SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one 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 InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. 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 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 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-eight 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. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a water-like geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2InAgS4 by Materials Project

AgCd2InS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.59 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.52–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three Cd2+ atoms to form corner-sharing SCd3Ag tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing SCdInAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SCdIn2Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdInAgTe3 by Materials Project

AgCdInTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with five equivalent CdTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.81–2.84 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra, corners with five equivalent AgTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.85–2.90 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with five equivalent AgTe4 tetrahedra, and corners with five equivalent CdTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.81–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, one Cd2+, and one In3+ atom to form corner-sharing TeCdInAg2 tetrahedra. In the second Te2- site, Te2- is bonded to one Ag1+, two equivalent Cd2+, and one In3+ atom to form corner-sharing TeCd2InAg tetrahedra. In the third Te2- site, Te2- is bonded to one Ag1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing TeCdIn2Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2InCuSe4 by Materials Project

CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP2H9(NO4)2 by Materials Project

InP2HO8(NH4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one InP2HO8 framework. In the InP2HO8 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiIn(WO4)2 by Materials Project

LiInW2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–O bond distances ranging from 2.15–2.39 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one In3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2DyInTe5 by Materials Project

Ba2DyInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.95 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.00–3.31 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent DyTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.77–2.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with three equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted TeBa3Dy2 trigonal bipyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with six TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with two equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Dy3+, and one In3+ atom to form distorted TeBa3Dy2In octahedra that share corners with six TeBa4Dy square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with two equivalent TeBa3Dy2In octahedra, edges with three equivalent TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4Dy square pyramids, corners with four equivalent TeBa3Dy2 trigonal bipyramids, edges with four TeBa4Dy square pyramids, an edgeedge with one TeBa3Dy2 trigonal bipyramid, and a faceface with one TeBa3Dy2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ba2+, one Dy3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sc3In(SiO3)8 by Materials Project

Na4Sc3In(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.23 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.25 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twelve 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 distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3In(IO3)6 by Materials Project

Rb3In(IO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.23 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one I5+ atom. The O–I bond length is 1.88 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.80 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗