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DOE OSTI2020

Materials Data on Ba3In2Cl2O5 by Materials Project

Ba3In2O5Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.75 Å. There are four shorter (3.24 Å) and one longer (3.41 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InClO5 square pyramids. There are four shorter (3.04 Å) and eight longer (3.22 Å) Ba–O bond lengths. In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 square pyramids that share corners with five equivalent InClO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.17 Å) In–O bond lengths. The In–Cl bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NbInO6 by Materials Project

Ca2InNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one In3+ atom to form distorted corner-sharing OCa2NbIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb2Se4Br by Materials Project

InSb2Se4Br is Stibnite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InSb2Se4Br sheet oriented in the (0, 1, 1) direction. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with two equivalent SbSe5 square pyramids and edges with four equivalent InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.78 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Br bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.03 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent InSe4Br2 octahedra, corners with two equivalent SbSe5 square pyramids, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–Se bond distances ranging from 2.65–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InI3 by Materials Project

InI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two InI3 clusters. In3+ is bonded to four I1- atoms to form edge-sharing InI4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.89 Å) In–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSi2As(H3C)8 by Materials Project

InSi2As(CH3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InSi2As(CH3)8 cluster. In3+ is bonded to two C4- and two equivalent As3- atoms to form distorted InAs2C2 tetrahedra that share corners with four SiAsC3 tetrahedra and an edgeedge with one InAs2C2 tetrahedra. Both In–C bond lengths are 2.20 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent InAs2C2 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.39 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent InAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one In3+ and three H1+ atoms to form distorted CInH3 tetrahedra that share a cornercorner with one CInH3 tetrahedra and corners with two equivalent AsIn2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one In3+ and three H1+ atoms to form distorted CInH3 tetrahedra that share a cornercorner with one CInH3 tetrahedra and corners with two equivalent AsIn2Si2 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 CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsIn2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded to two equivalent In3+ and two Si4+ atoms to form AsIn2Si2 tetrahedra that share corners with ten CSiH3 tetrahedra and an edgeedge with one AsIn2Si2 tetrahedra. There are twenty-three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi2Se4Br by Materials Project

InBi2Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.66–2.82 Å. Both In–Br bond lengths are 2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.18 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Bi–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3InP3 by Materials Project

Ca3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with four equivalent CaP5 square pyramids, corners with three equivalent InP4 tetrahedra, corners with three equivalent CaP5 trigonal bipyramids, edges with four equivalent CaP6 octahedra, edges with three equivalent InP4 tetrahedra, edges with three equivalent CaP5 trigonal bipyramids, and a faceface with one CaP5 square pyramid. There are a spread of Ca–P bond distances ranging from 2.94–3.35 Å. In the second Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with three equivalent CaP6 octahedra, corners with six equivalent CaP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with three equivalent CaP6 octahedra, edges with two equivalent CaP5 square pyramids, edges with two equivalent InP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Ca–P bond distances ranging from 2.84–3.03 Å. In the third Ca2+ site, Ca2+ is bonded to five P3- atoms to form CaP5 square pyramids that share corners with four equivalent CaP6 octahedra, corners with five equivalent InP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with four equivalent CaP5 square pyramids, edges with two equivalent CaP5 trigonal bipyramids, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ca–P bond distances ranging from 2.93–3.04 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CaP6 octahedra, corners with five equivalent CaP5 square pyramids, corners with two equivalent InP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three equivalent CaP6 octahedra, and edges with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of In–P bond distances ranging from 2.59–2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted PCa4In2 octahedra that share corners with seven PCa6In pentagonal bipyramids, edges with four equivalent PCa4In2 octahedra, and edges with five PCa6In pentagonal bipyramids. In the second P3- site, P3- is bonded to six Ca2+ and one In3+ atom to form distorted PCa6In pentagonal bipyramids that share corners with four equivalent PCa4In2 octahedra, corners with four equivalent PCa6In pentagonal bipyramids, edges with three equivalent PCa4In2 octahedra, edges with three equivalent PCa6In pentagonal bipyramids, and faces with three PCa6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–79°. In the third P3- site, P3- is bonded to six Ca2+ and one In3+ atom to form distorted PCa6In pentagonal bipyramids that share corners with three equivalent PCa4In2 octahedra, corners with four equivalent PCa6In pentagonal bipyramids, edges with two equivalent PCa4In2 octahedra, edges with seven PCa6In pentagonal bipyramids, and a faceface with one PCa6In pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(InSb3)2 by Materials Project

Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with five BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one BaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ba–Sb bond distances ranging from 3.54–3.58 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, faces with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are four shorter (3.57 Å) and two longer (3.61 Å) Ba–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and edges with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of In–Sb bond distances ranging from 2.91–3.16 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ba2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbBa6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3InP3 by Materials Project

Sr3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 two equivalent InP4 tetrahedra, corners with five equivalent SrP5 trigonal bipyramids, an edgeedge with one SrP6 octahedra, edges with four equivalent SrP5 square pyramids, edges with three equivalent InP4 tetrahedra, and an edgeedge with one SrP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sr–P bond distances ranging from 3.06–3.26 Å. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 trigonal bipyramids that share corners with six equivalent SrP6 octahedra, corners with five equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, an edgeedge with one SrP5 square pyramid, edges with two equivalent InP4 tetrahedra, edges with two equivalent SrP5 trigonal bipyramids, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Sr–P bond distances ranging from 3.04–3.18 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with five equivalent SrP5 square pyramids, corners with three equivalent InP4 tetrahedra, corners with six equivalent SrP5 trigonal bipyramids, edges with four equivalent SrP6 octahedra, an edgeedge with one SrP5 square pyramid, edges with two equivalent InP4 tetrahedra, an edgeedge with one SrP5 trigonal bipyramid, and a faceface with one SrP5 trigonal bipyramid. There are a spread of Sr–P bond distances ranging from 3.08–3.52 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent SrP6 octahedra, corners with two equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, corners with two equivalent SrP5 trigonal bipyramids, edges with two equivalent SrP6 octahedra, edges with three equivalent SrP5 square pyramids, and edges with two equivalent SrP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–44°. There are one shorter (2.62 Å) and three longer (2.66 Å) In–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Sr2+ and one In3+ atom to form distorted PSr6In pentagonal bipyramids that share corners with six equivalent PSr5In octahedra, an edgeedge with one PSr5In octahedra, a faceface with one PSr5In octahedra, and faces with two equivalent PSr6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–89°. In the second P3- site, P3- is bonded to five Sr2+ and one In3+ atom to form distorted PSr5In octahedra that share corners with six equivalent PSr6In pentagonal bipyramids, edges with four equivalent PSr5In octahedra, an edgeedge with one PSr6In pentagonal bipyramid, and a faceface with one PSr6In pentagonal bipyramid. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3InAs3 by Materials Project

Ba3InAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with five equivalent BaAs5 square pyramids, corners with three equivalent InAs4 tetrahedra, corners with six equivalent BaAs5 trigonal bipyramids, edges with four equivalent BaAs6 octahedra, an edgeedge with one BaAs5 square pyramid, edges with two equivalent InAs4 tetrahedra, an edgeedge with one BaAs5 trigonal bipyramid, and a faceface with one BaAs5 trigonal bipyramid. There are a spread of Ba–As bond distances ranging from 3.28–3.61 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- atoms to form BaAs5 square pyramids that share corners with five equivalent BaAs6 octahedra, corners with two equivalent InAs4 tetrahedra, corners with five equivalent BaAs5 trigonal bipyramids, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs5 square pyramids, edges with three equivalent InAs4 tetrahedra, and an edgeedge with one BaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ba–As bond distances ranging from 3.28–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to five As3- atoms to form distorted BaAs5 trigonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with five equivalent BaAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, an edgeedge with one BaAs5 square pyramid, edges with two equivalent InAs4 tetrahedra, edges with two equivalent BaAs5 trigonal bipyramids, and a faceface with one BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are two shorter (3.28 Å) and three longer (3.43 Å) Ba–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with three equivalent BaAs6 octahedra, corners with two equivalent BaAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, corners with two equivalent BaAs5 trigonal bipyramids, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs5 square pyramids, and edges with two equivalent BaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of In–As bond distances ranging from 2.72–2.83 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one In3+ atom to form distorted AsBa6In pentagonal bipyramids that share corners with six equivalent AsBa5In octahedra, an edgeedge with one AsBa5In octahedra, a faceface with one AsBa5In octahedra, and faces with two equivalent AsBa6In pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–87°. In the second As3- site, As3- is bonded to five Ba2+ and one In3+ atom to form AsBa5In octahedra that share corners with six equivalent AsBa6In pentagonal bipyramids, edges with four equivalent AsBa5In octahedra, an edgeedge with one AsBa6In pentagonal bipyramid, and a faceface with one AsBa6In pentagonal bipyramid. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(InSb3)2 by Materials Project

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent InSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent InSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.26 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–47°. There are two shorter (3.19 Å) and four longer (3.20 Å) Yb–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of In–Sb bond distances ranging from 2.86–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one In3+, and one Sb3- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent In3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbYb6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(InSb3)2 by Materials Project

Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form SrSb7 pentagonal bipyramids that share corners with nine SrSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two SrSb6 octahedra, and faces with three equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Sr–Sb bond distances ranging from 3.45–3.66 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with six equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are two shorter (3.36 Å) and four longer (3.39 Å) Sr–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and edges with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of In–Sb bond distances ranging from 2.88–3.07 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Sr2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(InSb3)2 by Materials Project

Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.69 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ca–Sb bond distances ranging from 3.25–3.30 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–49°. There are two shorter (3.15 Å) and four longer (3.24 Å) Ca–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to six Ca2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6In pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InP3 by Materials Project

K6InP3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four P3- atoms. The K–K bond length is 3.43 Å. There are a spread of K–P bond distances ranging from 3.29–3.68 Å. In the second K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.24–3.46 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four P3- atoms. The K–K bond length is 3.39 Å. There are a spread of K–P bond distances ranging from 3.33–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.29–3.60 Å. In the fifth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.43–3.50 Å. In the sixth K1+ site, K1+ is bonded in a distorted trigonal planar geometry to one K1+ and three P3- atoms. There are a spread of K–P bond distances ranging from 3.35–3.47 Å. In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.55–2.60 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(InTe2)2 by Materials Project

MnIn2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with eight equivalent InTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In4(CuO4)3 by Materials Project

Ba3In4Cu3O12 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent InO6 octahedra. There are eight shorter (3.13 Å) and four longer (3.32 Å) Ba–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cu2+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMnInO6 by Materials Project

BaLaMnInO6 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.63 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent InO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of In–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one La3+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one La3+, one Mn4+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one La3+, and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLa2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInSiO4 by Materials Project

LiInSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗