cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281485
title: Materials Data on Sr5Re3ClO15 by Materials Project

description: Sr5(ReO5)3Cl 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 in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. The Sr–Cl bond length is 3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. The Sr–Cl bond length is 3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.86 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Re7+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms.
DOI: 10.17188/1281486
title: Materials Data on Re6Te7Se8 by Materials Project

description: Re6Te7Se8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re6Te7Se8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. In the second Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. In the third Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.77 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.05 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.02 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Te2- atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms.
DOI: 10.17188/1281487
title: Materials Data on K2P4PbO12 by Materials Project

description: K2PbP4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.40 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.17 Å. Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.23 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pb2+, and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1281488
title: Materials Data on ReHg2O5 by Materials Project

description: ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.
DOI: 10.17188/1281490
title: Materials Data on Ca5(PPd)6 by Materials Project

description: Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.
DOI: 10.17188/1281492
title: Materials Data on ReN(OF2)3 by Materials Project

description: ReOF6NO2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydroxylamine, n-hydroxy- molecules and eight ReOF6 clusters. In each ReOF6 cluster, Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.92–1.97 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1281493
title: Materials Data on Cs3(FeS2)2 by Materials Project

description: Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1281497
title: Materials Data on ScNb6Cl13O3 by Materials Project

description: ScNb6Cl13O3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sc3+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted ScCl2O3 trigonal bipyramids that share corners with four equivalent NbCl3O2 square pyramids and edges with two equivalent NbCl4O square pyramids. There are one shorter (2.00 Å) and two longer (2.06 Å) Sc–O bond lengths. Both Sc–Cl bond lengths are 2.50 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.63 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with five NbCl3O2 square pyramids and corners with two equivalent ScCl2O3 trigonal bipyramids. There are one shorter (2.00 Å) and one longer (2.06 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.49–2.68 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share corners with four NbCl5 square pyramids and an edgeedge with one ScCl2O3 trigonal bipyramid. The Nb–O bond length is 2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Nb+2.67+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Sc3+ and one Nb+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb+2.67+ atoms.
DOI: 10.17188/1281498
title: Materials Data on K3Ce2(NO3)9 by Materials Project

description: K3Ce2(NO3)9 crystallizes in the cubic P4_132 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 2.82–3.19 Å. Ce3+ is bonded to twelve O2- atoms to form distorted corner-sharing CeO12 cuboctahedra. There are a spread of Ce–O bond distances ranging from 2.60–2.77 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ce3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one N5+ atom.
DOI: 10.17188/1281499
title: Materials Data on SeCl4 by Materials Project

description: SeCl4 crystallizes in the cubic P-43n space group. The structure is zero-dimensional and consists of eight SeCl4 clusters. Se4+ is bonded to six Cl1- atoms to form distorted edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.20–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Se4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1281501
title: Materials Data on In2Cl3 by Materials Project

description: InIn7Cl12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight indium molecules and one In7Cl12 framework. In the In7Cl12 framework, there are eight inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) In–Cl bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.51–2.63 Å. In the third In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.37 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are two shorter (3.14 Å) and one longer (3.28 Å) In–Cl bond lengths. In the fifth In+1.50+ site, In+1.50+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.12–3.39 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.09–3.36 Å. In the seventh In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.52–2.58 Å. In the eighth In+1.50+ site, In+1.50+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.54–2.59 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two In+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three In+1.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five In+1.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three In+1.50+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three In+1.50+ atoms.
DOI: 10.17188/1281504
title: Materials Data on ZrFe12Si2B (SG:217) 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