cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681363
title: Materials Data on MoN by Materials Project

description: MoN crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one MoN ribbon oriented in the (0, 0, 1) direction. Mo3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mo–N bond lengths are 1.91 Å. N3- is bonded in a linear geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1681365
title: Materials Data on AlZnNi2 by Materials Project

description: Ni2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2ZnAl ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a linear geometry to one Zn and one Al atom. The Ni–Zn bond length is 2.47 Å. The Ni–Al bond length is 2.24 Å. Zn is bonded in a linear geometry to two equivalent Ni atoms. Al is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1681366
title: Materials Data on Li3Co2(SiO4)2 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: 10.17188/1681367
title: Materials Data on Li2Fe3CoO8 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: 10.17188/1681368
title: Materials Data on RbMgAlF6 by Materials Project

description: RbMgAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Rb–F bond distances ranging from 2.91–3.32 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are two shorter (1.98 Å) and four longer (2.02 Å) Mg–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–73°. There is four shorter (1.81 Å) and two longer (1.86 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Al3+ atom.
DOI: 10.17188/1681369
title: Materials Data on HgSNClO3 by Materials Project

description: HgNSO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Hg–O bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (3.12 Å) Hg–Cl bond lengths. N1- is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (3.03 Å) and one longer (3.18 Å) N–O bond lengths. S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent N1- and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1681370
title: Materials Data on SrC4(O2F3)2 by Materials Project

description: SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.39 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sr2+ and one C3+ atom.
DOI: 10.17188/1681371
title: Materials Data on Y2MgOs by Materials Project

description: MgY2Os crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Os ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.46 Å. Y is bonded in a distorted linear geometry to one Mg and one Os atom. The Y–Os bond length is 2.41 Å. Os is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1681372
title: Materials Data on YbMgPb by Materials Project

description: YbMgPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to six Yb and three Pb atoms. There are four shorter (3.33 Å) and two longer (3.34 Å) Mg–Yb bond lengths. There are one shorter (3.04 Å) and two longer (3.05 Å) Mg–Pb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three Yb and six Pb atoms. All Mg–Yb bond lengths are 3.25 Å. There are two shorter (3.16 Å) and four longer (3.17 Å) Mg–Pb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.48 Å) and four longer (3.55 Å) Yb–Pb bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.46 Å) and four longer (3.56 Å) Yb–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms.
DOI: 10.17188/1681373
title: Materials Data on Li5MnP2(O4F)2 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: 10.17188/1681374
title: Materials Data on Sm2HfCo16 by Materials Project

description: Sm2HfCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Sm–Hf bond length is 3.13 Å. There are a spread of Sm–Co bond distances ranging from 2.73–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with ten CoSm3Co9 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with eight CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Hf, and eight Co atoms. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the sixth Co site, Co is bonded to three Sm, one Hf, and eight Co atoms to form distorted CoSm3HfCo8 cuboctahedra that share corners with thirteen CoSm2Co10 cuboctahedra, edges with seven CoSm2Co10 cuboctahedra, and faces with eight CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.
DOI: 10.17188/1681375
title: Materials Data on Ba2YbInSe5 by Materials Project

description: Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.63 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share edges with two equivalent YbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Yb–Se bond distances ranging from 2.89–3.05 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent YbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Yb3+ atom to form SeBa4Yb square pyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with three equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Yb3+ atoms to form distorted SeBa3Yb2 trigonal bipyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with six SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with two equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Yb3+, and one In3+ atom to form distorted SeBa3Yb2In octahedra that share corners with six SeBa4Yb square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with two equivalent SeBa3Yb2In octahedra, edges with three equivalent SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4Yb square pyramids, corners with four equivalent SeBa3Yb2 trigonal bipyramids, edges with four SeBa4Yb square pyramids, an edgeedge with one SeBa3Yb2 trigonal bipyramid, and a faceface with one SeBa3Yb2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two equivalent In3+ atoms.
DOI: 10.17188/1681377
title: Materials Data on Li4Ti2V3Cr3O16 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: 10.17188/1681379
title: Materials Data on SmAlO3 by Materials Project

description: SmAlO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–3.02 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1681380
title: Materials Data on K3Ho(PO4)2 by Materials Project

description: K3Ho(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.36 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.07 Å. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO7 pentagonal bipyramids and an edgeedge with one HoO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HoO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1681381
title: Materials Data on SrZnAsHO5 by Materials Project

description: SrZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.71 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1681382
title: Materials Data on MnZn(CrS2)4 by Materials Project

description: MnZn(CrS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.37 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SMnCr3 trigonal pyramids and edges with three equivalent SZnCr3 trigonal pyramids.
DOI: 10.17188/1681384
title: Materials Data on LaErSe2 by Materials Project

description: ErLaSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–Se bond lengths are 2.85 Å. La is bonded to six equivalent Se atoms to form LaSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–Se bond lengths are 3.06 Å. Se is bonded to three equivalent Er and three equivalent La atoms to form a mixture of corner and edge-sharing SeLa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681385
title: Materials Data on Tb5(MoO6)2 by Materials Project

description: Tb5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Tb–O bond distances ranging from 2.33–2.46 Å. In the third Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight TbO7 pentagonal bipyramids, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.31 Å) and four longer (2.36 Å) Tb–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TbO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.97–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Mo+4.50+ atom to form distorted OTb3Mo tetrahedra that share corners with ten OTb4 tetrahedra, a cornercorner with one OTb2Mo2 trigonal pyramid, edges with three OTb4 tetrahedra, and edges with two equivalent OTb2Mo2 trigonal pyramids. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra, corners with three equivalent OTb2Mo2 trigonal pyramids, and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Mo+4.50+ atoms to form distorted OTb2Mo2 trigonal pyramids that share corners with eight OTb4 tetrahedra, edges with four equivalent OTb3Mo tetrahedra, and an edgeedge with one OTb2Mo2 trigonal pyramid.
DOI: 10.17188/1681386
title: Materials Data on K2HoCl5 by Materials Project

description: K2HoCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.44 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.67–2.76 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ho3+ atom to form distorted corner-sharing ClK4Ho trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ho3+ atoms.