cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205356
title: Materials Data on Sc5NCl8 by Materials Project

description: Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–N bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–3.01 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to two equivalent N3- and four Cl1- atoms to form ScN2Cl4 octahedra that share corners with four ScN2Cl4 octahedra and edges with seven ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–N bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.57–2.70 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScNCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. N3- is bonded to six Sc+2.20+ atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.20+ atoms.
DOI: 10.17188/1205357
title: Materials Data on Ba6Zn7F26 by Materials Project

description: Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.
DOI: 10.17188/1205358
title: Materials Data on Sc3(ReSi2)2 by Materials Project

description: Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.
DOI: 10.17188/1205359
title: Materials Data on Nd2Ni5B4 by Materials Project

description: Nd2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of Nd–B bond distances ranging from 2.87–2.94 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.20 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.05 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four equivalent Ni+1.20+, and two B3- atoms. There is one shorter (1.68 Å) and one longer (1.75 Å) B–B bond length. In the second B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Nd3+, five Ni+1.20+, and one B3- atom.
DOI: 10.17188/1205360
title: Materials Data on Nb4AlC3 by Materials Project

description: Nb4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+2.25+ site, Nb+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1205362
title: Materials Data on La4PdO7 by Materials Project

description: La4PdO7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with seven equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, an edgeedge with one OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–73°. In the second O2- site, O2- is bonded to five La3+ and one Pd2+ atom to form distorted OLa5Pd octahedra that share a cornercorner with one OLa5Pd octahedra, corners with eleven OLa4 tetrahedra, edges with four equivalent OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, edges with three equivalent OLa5Pd octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1205363
title: Materials Data on HfF4 by Materials Project

description: HfF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.08–2.19 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.06–2.15 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms.
DOI: 10.17188/1205364
title: Materials Data on ThF4 by Materials Project

description: ThF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.40 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms.
DOI: 10.17188/1205365
title: Materials Data on CuTe2Br by Materials Project

description: CuTe2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to two Te1- and two equivalent Br1- atoms to form corner-sharing CuTe2Br2 tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Cu–Te bond lengths. There are one shorter (2.48 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Te1-, and two equivalent Br1- atoms. There are one shorter (2.75 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.58 Å) and one longer (3.62 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.
DOI: 10.17188/1205366
title: Materials Data on CuTe2I by Materials Project

description: CuITe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuITe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Te1- and two equivalent I1- atoms to form corner-sharing CuTe2I2 tetrahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Te bond lengths. There are one shorter (2.64 Å) and one longer (2.67 Å) Cu–I bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ atom. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ atom. I1- is bonded in a distorted water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1205367
title: Materials Data on CuSe2Cl by Materials Project

description: CuClSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuClSe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Cl1- atoms to form corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. Both Cu–Cl bond lengths are 2.31 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1205368
title: Materials Data on Rb6Te2O9 by Materials Project

description: Rb6Te2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.53 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the second Te6+ site, Te6+ is bonded in a tetrahedral geometry to four O2- atoms. All Te–O bond lengths are 1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Te6+ atom.
DOI: 10.17188/1205369
title: Materials Data on BaZrN2 by Materials Project

description: BaZrN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing BaN5 square pyramids. There are one shorter (2.78 Å) and four longer (2.98 Å) Ba–N bond lengths. Zr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are one shorter (2.01 Å) and four longer (2.23 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted NBa5Zr octahedra that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with eight equivalent NBa5Zr octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with four equivalent NZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.
DOI: 10.17188/1205370
title: Materials Data on NbCl4 by Materials Project

description: NbCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbCl4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.32–2.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms.
DOI: 10.17188/1205371
title: Materials Data on Ca9Mn4Bi9 by Materials Project

description: Ca9Mn4Bi9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.66 Å. There are two shorter (3.33 Å) and four longer (3.44 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–Bi bond distances ranging from 3.27–3.45 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two Mn and six Bi atoms. There are one shorter (3.33 Å) and one longer (3.74 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.58 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Bi bond distances ranging from 3.23–3.74 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (3.31 Å) and two longer (3.63 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.25–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.96 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.95 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the second Bi site, Bi is bonded to six Ca and one Mn atom to form a mixture of distorted edge and corner-sharing BiCa6Mn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and two equivalent Mn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Mn atoms.
DOI: 10.17188/1205372
title: Materials Data on H5NF2 by Materials Project

description: NH4HF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four ammonium molecules and four hydrogen fluoride hydrogen fluoride molecules.
DOI: 10.17188/1205373
title: Materials Data on KAuI3 by Materials Project

description: KAuI3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.72–4.00 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.62–3.69 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au2+ atom. In the second I1- site, I1- is bonded to three equivalent K1+ and two Au2+ atoms to form distorted corner-sharing IK3Au2 square pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Au2+ atoms.
DOI: 10.17188/1205374
title: Materials Data on Ho3CrB7 by Materials Project

description: Ho3CrB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.61–2.72 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.61–2.68 Å. Cr6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Cr–B bond distances ranging from 2.27–2.30 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Ho3+ and three B+2.14- atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Cr6+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.74–1.92 Å. In the third B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Ho3+, two equivalent Cr6+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Cr6+, and three B+2.14- atoms. The B–B bond length is 1.84 Å.