cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654717
title: Materials Data on Na2Fe2P2O8F by Materials Project

description: Na2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with three equivalent PO4 tetrahedra, corners with two equivalent FeO4F trigonal bipyramids, an edgeedge with one NaO5F pentagonal pyramid, an edgeedge with one PO4 tetrahedra, an edgeedge with one FeO4F trigonal bipyramid, and a faceface with one NaO5F pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. The Na–F bond length is 2.46 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO5F pentagonal pyramid, and a faceface with one FeO4F trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. The Fe–F bond length is 2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5F pentagonal pyramids, corners with four equivalent FeO4F trigonal bipyramids, and an edgeedge with one NaO5F pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. F1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1654718
title: Materials Data on SrThF6 by Materials Project

description: SrThF6 is Sodium arsenide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.87 Å. Th4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Th–F bond distances ranging from 2.21–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Th4+ atom.
DOI: 10.17188/1654719
title: Materials Data on In5SnSb3Te by Materials Project

description: SnIn5Sb3Te crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one In5Sb3Te framework. In the In5Sb3Te framework, there are five inequivalent In+1.80+ sites. In the first In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) In–Sb bond lengths. In the second In+1.80+ site, In+1.80+ is bonded in a tetrahedral geometry to three Sb3- and one Te2- atom. All In–Sb bond lengths are 2.87 Å. The In–Te bond length is 2.97 Å. In the third In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fourth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fifth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.87 Å) and one longer (2.88 Å) In–Sb bond lengths. The In–Te bond length is 3.00 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. Te2- is bonded to four In+1.80+ atoms to form TeIn4 tetrahedra that share corners with nine SbIn4 tetrahedra.
DOI: 10.17188/1654720
title: Materials Data on RbCr2BiO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654721
title: Materials Data on CuAs7PS7Br by Materials Project

description: CuAs4S4BrAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Br ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Br ribbon, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Cu–S bond lengths. The Cu–Br bond length is 2.53 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Br1- is bonded in a single-bond geometry to one Cu1+ atom.
DOI: 10.17188/1654722
title: Materials Data on YCoO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654723
title: Materials Data on YUS2 by Materials Project

description: UYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.76 Å. Y is bonded to six equivalent S atoms to form YS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.75 Å. S is bonded to three equivalent U and three equivalent Y atoms to form a mixture of corner and edge-sharing SY3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654724
title: Materials Data on MgMn2Fe2(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654725
title: Materials Data on RbGaH4 by Materials Project

description: RbGaH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 3.03–3.18 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.59 Å) and two longer (1.61 Å) Ga–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ga3+ atom.
DOI: 10.17188/1654727
title: Materials Data on RbTb(WO4)2 by Materials Project

description: RbTb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.10 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.35 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Tb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tb3+, and one W6+ atom.
DOI: 10.17188/1654728
title: Materials Data on Tl2InBi by Materials Project

description: Tl2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tl2InBi ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to one In and one Bi atom. The Tl–In bond length is 2.87 Å. The Tl–Bi bond length is 2.78 Å. In is bonded in a linear geometry to two equivalent Tl atoms. Bi is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1654729
title: Materials Data on Er5CuPb3 by Materials Project

description: Er5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ErCu2Pb5 pentagonal bipyramids. Both Er–Cu bond lengths are 2.84 Å. There are a spread of Er–Pb bond distances ranging from 3.14–3.56 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.26 Å. Cu is bonded to six equivalent Er atoms to form face-sharing CuEr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1654730
title: Materials Data on K2TcCl5O by Materials Project

description: K2TcOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.70 Å. Tc5+ is bonded in a distorted octahedral geometry to one O2- and five Cl1- atoms. The Tc–O bond length is 1.67 Å. There are four shorter (2.40 Å) and one longer (2.57 Å) Tc–Cl bond lengths. O2- is bonded in a single-bond geometry to one Tc5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tc5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tc5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tc5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tc5+ atom.
DOI: 10.17188/1654733
title: Materials Data on AlPb3SO11 by Materials Project

description: AlPb3SO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.78 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.70 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the second O site, O is bonded in a single-bond geometry to three Pb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Al and two Pb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms.
DOI: 10.17188/1654734
title: Materials Data on PrCoSbPbO6 by Materials Project

description: PrCoPbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.89 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.54 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one Co2+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one Co2+, one Pb2+, and one Sb5+ atom.
DOI: 10.17188/1654735
title: Materials Data on K3HS3O5 by Materials Project

description: K6H2S3O10(S)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one K6H2S3O10 framework. In the K6H2S3O10 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.83 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. In the fourth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.90 Å. In the sixth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.92 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1654737
title: Materials Data on SrNb4O14 by Materials Project

description: SrNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded to eight O atoms to form SrO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are six shorter (2.69 Å) and two longer (2.72 Å) Sr–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.00 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. All Nb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the third O site, O is bonded in a single-bond geometry to one Sr atom.
DOI: 10.17188/1654738
title: Materials Data on Cs(NpSe3)2 by Materials Project

description: Cs(NpSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.77 Å. Np+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.89–2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Np+5.50+ atoms to form a mixture of distorted corner and edge-sharing SeNp4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Np+5.50+, and two equivalent Se2- atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Se–Se bond lengths.
DOI: 10.17188/1654739
title: Materials Data on Te6IrI3 by Materials Project

description: IrTe6I3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6I3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two equivalent Te, and one I1- atom. Both Te–Te bond lengths are 2.93 Å. The Te–I bond length is 3.12 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1654740
title: Materials Data on Ti2O by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1654741
title: Materials Data on MgAu4Se4(ClO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations