cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202187
title: Materials Data on ThBrN by Materials Project

description: ThNBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ThNBr sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Br1- atoms. All Th–N bond lengths are 2.34 Å. All Th–Br bond lengths are 3.36 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.
DOI: 10.17188/1202188
title: Materials Data on ThIN by Materials Project

description: ThNI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ThNI sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. All Th–N bond lengths are 2.35 Å. All Th–I bond lengths are 3.54 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.
DOI: 10.17188/1202189
title: Materials Data on LiDy2Cl5 by Materials Project

description: LiDy2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Cl bond distances ranging from 2.40–2.85 Å. Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.59–3.10 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Li and three equivalent Dy atoms to form distorted ClLiDy3 tetrahedra that share corners with three equivalent ClLiDy3 tetrahedra, corners with twelve ClDy4 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with two ClDy4 trigonal pyramids. In the second Cl site, Cl is bonded to four equivalent Dy atoms to form distorted ClDy4 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with four equivalent ClLi2Dy2 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with four ClDy4 trigonal pyramids. In the third Cl site, Cl is bonded to two equivalent Li and two equivalent Dy atoms to form distorted ClLi2Dy2 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with six ClDy4 trigonal pyramids, an edgeedge with one ClLiDy3 tetrahedra, and edges with three ClDy4 trigonal pyramids.
DOI: 10.17188/1202190
title: Materials Data on Ca3AsCl3 by Materials Project

description: Ca3AsCl3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent As3- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing CaAs2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ca–As bond lengths are 2.89 Å. All Ca–Cl bond lengths are 2.89 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1202191
title: Materials Data on ScP by Materials Project

description: ScP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing ScP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–P bond lengths are 2.66 Å. P3- is bonded to six equivalent Sc3+ atoms to form a mixture of corner and edge-sharing PSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202192
title: Materials Data on Rb2TeI6 by Materials Project

description: Rb2TeI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (3.89 Å) and four longer (4.13 Å) Rb–I bond lengths. Te4+ is bonded in an octahedral geometry to six I1- atoms. All Te–I bond lengths are 2.98 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the second I1- site, I1- is bonded to four equivalent Rb1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing IRb4Te square pyramids.
DOI: 10.17188/1202193
title: Materials Data on La2Be2O5 by Materials Project

description: La2Be2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.70 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent La3+ atoms.
DOI: 10.17188/1202194
title: Materials Data on UCuO4 by Materials Project

description: CuUO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.92–2.27 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cu2+ atom.
DOI: 10.17188/1202195
title: Materials Data on RbPaF6 by Materials Project

description: RbPaF6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two RbPaF6 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Rb–F bond lengths. Pa5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.13 Å) and four longer (2.34 Å) Pa–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Pa5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pa5+ atoms.
DOI: 10.17188/1202198
title: Materials Data on K2Ti2O5 by Materials Project

description: K2Ti2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1202199
title: Materials Data on K3Mn2Cl7 by Materials Project

description: K3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.55 Å) and four longer (3.58 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.61 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Cl bond distances ranging from 2.47–2.58 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1202200
title: Materials Data on PbBr2 by Materials Project

description: PbBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 2.91–3.58 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrPb4 tetrahedra.
DOI: 10.17188/1202201
title: Materials Data on Na2Mn2S3 by Materials Project

description: Na2Mn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.78–2.89 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight MnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with four MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.95–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six MnS4 tetrahedra, edges with five NaS6 octahedra, and edges with six MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.94–3.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent MnS4 tetrahedra, edges with two NaS6 octahedra, and edges with two MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Mn–S bond distances ranging from 2.40–2.49 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three NaS6 octahedra, corners with five MnS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mn–S bond distances ranging from 2.40–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Mn2+ atoms to form a mixture of distorted face, edge, and corner-sharing SNa4Mn2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms.
DOI: 10.17188/1202202
title: Materials Data on ZrRh by Materials Project

description: ZrRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Zr–Rh bond lengths are 2.86 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1202203
title: Materials Data on K2SnTe5 by Materials Project

description: K2SnTe5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te+0.80- atoms. There are four shorter (3.82 Å) and four longer (3.83 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. All K–Te bond lengths are 3.64 Å. Sn2+ is bonded in a tetrahedral geometry to four Te+0.80- atoms. All Sn–Te bond lengths are 2.82 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom. The Te–Te bond length is 3.05 Å. In the second Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.07 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom.
DOI: 10.17188/1202204
title: Materials Data on Rb2PdBr6 by Materials Project

description: Rb2PdBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent PdBr6 octahedra. All Rb–Br bond lengths are 3.79 Å. Pd4+ is bonded to six equivalent Br1- atoms to form PdBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Pd–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Pd4+ atom.
DOI: 10.17188/1202205
title: Materials Data on KAs2F7 by Materials Project

description: KAs2F7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KAs2F7 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.17 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.80–1.98 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.78–1.80 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one K1+ and one As3+ atom.
DOI: 10.17188/1202206
title: Materials Data on Pb4IF7 by Materials Project

description: Pb4IF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. There are two shorter (3.59 Å) and two longer (3.63 Å) Pb–I bond lengths. All Pb–F bond lengths are 2.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–3.07 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to four equivalent I1- and five F1- atoms. There are two shorter (3.92 Å) and two longer (3.96 Å) Pb–I bond lengths. There are one shorter (2.29 Å) and four longer (2.46 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.69 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. There are four shorter (3.92 Å) and four longer (3.93 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ and two equivalent I1- atoms. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Pb2+ atoms.
DOI: 10.17188/1202207
title: Materials Data on Ca5(AlBi3)2 by Materials Project

description: Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedra that share corners with four equivalent CaBi6 octahedra, corners with two equivalent BiCa6Al pentagonal bipyramids, edges with four CaBi6 octahedra, an edgeedge with one BiCa6Al pentagonal bipyramid, and edges with two equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Al–Bi bond distances ranging from 2.82–2.91 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Ca and two equivalent Al atoms. In the second Bi site, Bi is bonded to six Ca and one Al atom to form distorted BiCa6Al pentagonal bipyramids that share corners with four equivalent BiCa6Al pentagonal bipyramids, corners with two equivalent AlCa2Bi4 tetrahedra, edges with two equivalent BiCa6Al pentagonal bipyramids, an edgeedge with one AlCa2Bi4 tetrahedra, and faces with two equivalent BiCa6Al pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Al, and one Bi atom. The Bi–Bi bond length is 3.14 Å.
DOI: 10.17188/1202208
title: Materials Data on P4Se3I2 by Materials Project

description: P4Se3I2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight 3,6-diiodo-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.30 Å. The P–I bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.
DOI: 10.17188/1202209
title: Materials Data on Sb2S3 by Materials Project

description: Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with four equivalent SbS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.
DOI: 10.17188/1202210
title: Materials Data on Si2H2S3 by Materials Project

description: Si2H2S3 is Indium structured and crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two 2,4,6,8,9,10-hexathia-1,3,5,7-tetrasilaadamantane molecules. Si4+ is bonded to one H1- and three S2- atoms to form corner-sharing SiHS3 tetrahedra. The Si–H bond length is 1.48 Å. All Si–S bond lengths are 2.15 Å. H1- is bonded in a single-bond geometry to one Si4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1202211
title: Materials Data on In2(TeO3)3 by Materials Project

description: In2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of In–O bond distances ranging from 2.16–2.33 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.73 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom.