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DOE OSTI2020

Materials Data on TaIn3O7 by Materials Project

TaIn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.28–2.35 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form distorted OTaIn3 tetrahedra that share corners with four equivalent OIn4 tetrahedra and edges with four OTaIn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of corner and edge-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH9(NCl)3 by Materials Project

InH12(N2Cl)2InH6(NCl2)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InH12(N2Cl)2 cluster and one InH6(NCl2)2 cluster. In the InH12(N2Cl)2 cluster, In3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) In–N bond lengths. Both In–Cl bond lengths are 2.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one In3+ atom. In the InH6(NCl2)2 cluster, In3+ is bonded in an octahedral geometry to two equivalent N3- and four Cl1- atoms. Both In–N bond lengths are 2.24 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) In–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIn4TeAs4 by Materials Project

CdIn4As4Te is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent As3- and four equivalent Te2- atoms to form CdTe4As2 octahedra that share corners with two equivalent InAs6 octahedra, corners with four equivalent CdTe4As2 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight equivalent InTeAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–As bond lengths are 2.95 Å. All Cd–Te bond lengths are 2.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five As3- and one Te2- atom to form InTeAs5 octahedra that share corners with six InTeAs5 octahedra, edges with four equivalent CdTe4As2 octahedra, and edges with eight InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.80 Å) and four longer (2.93 Å) In–As bond lengths. The In–Te bond length is 3.07 Å. In the second In3+ site, In3+ is bonded to six As3- atoms to form InAs6 octahedra that share a cornercorner with one CdTe4As2 octahedra, corners with five InTeAs5 octahedra, and edges with twelve InTeAs5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–As bond distances ranging from 2.81–2.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and five In3+ atoms to form AsCdIn5 octahedra that share corners with six AsCdIn5 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second As3- site, As3- is bonded to six In3+ atoms to form AsIn6 octahedra that share a cornercorner with one TeCd4In2 octahedra, corners with five AsCdIn5 octahedra, and edges with twelve AsCdIn5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Te2- is bonded to four equivalent Cd2+ and two equivalent In3+ atoms to form TeCd4In2 octahedra that share corners with two equivalent AsIn6 octahedra, corners with four equivalent TeCd4In2 octahedra, edges with four equivalent TeCd4In2 octahedra, and edges with eight equivalent AsCdIn5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPb2F7 by Materials Project

Pb2InF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of In–F bond distances ranging from 2.14–2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.78 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one In3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(InSe2)2 by Materials Project

MnIn2Se4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2Se4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.52 Å) and one longer (2.59 Å) Mn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.78 Å) and three longer (2.86 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.62 Å) and three longer (2.67 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SeMnIn3 tetrahedra that share corners with six equivalent SeMnIn3 tetrahedra, corners with three equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeIn4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four In3+ atoms to form distorted SeIn4 trigonal pyramids that share corners with three equivalent SeMnIn3 tetrahedra, corners with six equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeMnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2O3 by Materials Project

In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of In–O bond distances ranging from 2.18–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on In2O3 by Materials Project

In2O3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.20–2.44 Å. In the second In3+ site, In3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.20–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four equivalent OIn5 square pyramids, corners with seven equivalent OIn5 trigonal bipyramids, corners with four equivalent OIn4 trigonal pyramids, edges with three equivalent OIn5 square pyramids, and a faceface with one OIn5 trigonal bipyramid. In the second O2- site, O2- is bonded to five In3+ atoms to form OIn5 square pyramids that share corners with eight equivalent OIn5 trigonal bipyramids, corners with four equivalent OIn4 trigonal pyramids, edges with four equivalent OIn5 square pyramids, edges with two equivalent OIn5 trigonal bipyramids, and edges with three equivalent OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to five In3+ atoms to form distorted OIn5 trigonal bipyramids that share corners with eight equivalent OIn5 square pyramids, corners with seven equivalent OIn4 trigonal pyramids, edges with two equivalent OIn5 square pyramids, edges with four equivalent OIn5 trigonal bipyramids, and a faceface with one OIn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.94 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are three shorter (2.90 Å) and one longer (3.40 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent In3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and one Te2- atom. In the third Te2- site, Te2- is bonded in a T-shaped geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnIn2(SeS)2 by Materials Project

MnIn2(SeS)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2(SeS)2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to one Se2- and three equivalent S2- atoms to form MnSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Mn–Se bond length is 2.69 Å. All Mn–S bond lengths are 2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSeS3 tetrahedra, corners with three equivalent InSeS3 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.84 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one Se2- and three equivalent S2- atoms to form InSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The In–Se bond length is 2.61 Å. All In–S bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the second Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted corner-sharing SeMnIn3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4In2O7 by Materials Project

Zn4In2O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. 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 nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent InO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.25 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.22 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In3F14 by Materials Project

K5In3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.22 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.98 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.09 Å) and four longer (2.12 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In2Te3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.98 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.99 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded in a single-bond geometry to one In3+ atom. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12(NF2)3 by Materials Project

(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(InSe3)2 by Materials Project

Cd3(InSe3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.60–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.66 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cd2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnInF6 by Materials Project

LiZnInF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent InF6 octahedra, corners with six equivalent ZnF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Zn–F bond distances ranging from 2.05–2.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent ZnF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiIn(B2O5)2 by Materials Project

LiSr2In(B2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.65 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.70 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, one In3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one In3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one In3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Sr2+, one In3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one In3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInP2O7 by Materials Project

KInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.49 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.19 Å. 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 three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb by Materials Project

InSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Sb3- atoms to form InSb6 octahedra that share corners with two equivalent SbIn5Sb octahedra, corners with four equivalent InSb6 octahedra, edges with four equivalent InSb6 octahedra, and edges with eight equivalent InSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of In–Sb bond distances ranging from 3.04–3.30 Å. In the second In3+ site, In3+ is bonded to five Sb3- atoms to form distorted InSb5 trigonal bipyramids that share corners with four equivalent SbIn5Sb octahedra, corners with five equivalent InSb5 trigonal bipyramids, edges with four equivalent InSb6 octahedra, and edges with four equivalent InSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–106°. There are a spread of In–Sb bond distances ranging from 3.05–3.22 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In3+ atoms to form a mixture of edge and corner-sharing SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Sb3- site, Sb3- is bonded to five In3+ and one Sb3- atom to form distorted SbIn5Sb octahedra that share a cornercorner with one InSb6 octahedra, corners with five equivalent SbIn5Sb octahedra, corners with four equivalent InSb5 trigonal bipyramids, and edges with eight SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. The Sb–Sb bond length is 2.93 Å.

36 MATERIALS SCIENCE↗