cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272889
title: Materials Data on K2AgI3 by Materials Project

description: K2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with three equivalent KI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven KI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of K–I bond distances ranging from 3.52–3.83 Å. In the second K1+ site, K1+ is bonded to seven I1- atoms to form distorted KI7 pentagonal bipyramids that share corners with seven KI7 pentagonal bipyramids, edges with seven KI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent KI7 pentagonal bipyramids. There are a spread of K–I bond distances ranging from 3.63–3.78 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent KI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven KI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.91 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 23–57°. In the third I1- site, I1- is bonded to five K1+ and one Ag1+ atom to form a mixture of distorted face, edge, and corner-sharing IK5Ag octahedra. The corner-sharing octahedra tilt angles range from 52–57°.
DOI: 10.17188/1272890
title: Materials Data on YTmIr2 by Materials Project

description: TmYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.96 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1272891
title: Materials Data on Na2NiH12(SO7)2 (SG:14) 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: 10.17188/1272892
title: Materials Data on Na by Materials Project

description: Na is High pressure (38.9 GPa) phase of lithium structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to eleven equivalent Na atoms. There are a spread of Na–Na bond distances ranging from 3.63–3.78 Å.
DOI: 10.17188/1272893
title: Materials Data on SiB3 by Materials Project

description: SiB3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.75–1.80 Å. The B–Si bond length is 1.98 Å. In the second B site, B is bonded in a 1-coordinate geometry to five B and one Si atom. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. The B–Si bond length is 2.04 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.93 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to five B and one Si atom. The B–Si bond length is 2.01 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent B and three Si atoms. There are one shorter (2.34 Å) and two longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to two B and two equivalent Si atoms.
DOI: 10.17188/1272894
title: Materials Data on K3Gd3(PS4)4 by Materials Project

description: K3Gd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.67 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.43 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.12 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Gd3+, and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two Gd3+, and one P5+ atom to form distorted corner-sharing SKGd2P trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Gd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Gd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Gd3+, and one P5+ atom.
DOI: 10.17188/1272895
title: Materials Data on Na2BeH4 by Materials Project

description: Na2BeH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.42 Å. Be2+ is bonded in a tetrahedral geometry to four H1- atoms. All Be–H bond lengths are 1.44 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Na1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to four Na1+ and one Be2+ atom.
DOI: 10.17188/1272897
title: Materials Data on SrCaIn2 by Materials Project

description: SrCaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sr–In bond lengths are 3.44 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.
DOI: 10.17188/1272898
title: Materials Data on CdSb2Se3Br2 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: 10.17188/1272899
title: Materials Data on V3O5F (SG:10) 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: 10.17188/1272900
title: Materials Data on K3V(SO)2 (SG:14) 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: 10.17188/1272901
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1272902
title: Materials Data on InSb2Se4Br by Materials Project

description: InSb2Se4Br is Stibnite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InSb2Se4Br sheet oriented in the (0, 1, 1) direction. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with two equivalent SbSe5 square pyramids and edges with four equivalent InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.78 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Br bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.03 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent InSe4Br2 octahedra, corners with two equivalent SbSe5 square pyramids, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–Se bond distances ranging from 2.65–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.
DOI: 10.17188/1272903
title: Materials Data on Nd2MoC2 by Materials Project

description: Nd2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.50–2.66 Å. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are two shorter (2.09 Å) and two longer (2.15 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. In the second C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°.
DOI: 10.17188/1272904
title: Materials Data on Ce(PO3)3 by Materials Project

description: Ce(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.77 Å. There are two 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 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom.
DOI: 10.17188/1272905
title: Materials Data on LiAl(SiO3)2 by Materials Project

description: LiAlSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiAl2Si tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1272906
title: Materials Data on BH6N (SG:31) 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: 10.17188/1272907
title: Materials Data on FeH12C4NCl4 by Materials Project

description: (CH3)4NFeCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and two tetramethylammonium molecules.
DOI: 10.17188/1272908
title: Materials Data on Ce2WC2 by Materials Project

description: Ce2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.63 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. All W–C bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ce3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CCe4W2 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second C4- site, C4- is bonded to four equivalent Ce3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CCe4W2 octahedra. The corner-sharing octahedra tilt angles range from 32–52°.
DOI: 10.17188/1272909
title: Materials Data on AgMo4H22C8(NO5)3 (SG: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: 10.17188/1272910
title: Materials Data on NaCu2O3 by Materials Project

description: NaCu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Cu–O bond distances ranging from 2.03–2.12 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.90 Å) and two longer (2.62 Å) Cu–O bond lengths. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (1.89 Å) and four longer (2.24 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Cu+2.50+ atoms.
DOI: 10.17188/1272911
title: Materials Data on EuCu9Sn4 by Materials Project

description: EuCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Eu–Cu bond lengths. All Eu–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Eu, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.76 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Eu, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Eu and nine Cu atoms.
DOI: 10.17188/1272912
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methylsilicon molecules; eight silane, dimethyl- molecules; and four trimethylsilyl radical molecules.
DOI: 10.17188/1272913
title: Materials Data on LiTbTl2 by Materials Project

description: LiTbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tb atoms.
DOI: 10.17188/1272914
title: Materials Data on TmMnRh2 by Materials Project

description: TmMnRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.79 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.79 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Mn atoms.
DOI: 10.17188/1272915
title: Materials Data on Rb2S by Materials Project

description: Rb2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing RbS4 tetrahedra. All Rb–S bond lengths are 3.39 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1272917
title: Materials Data on Ho(CrGe)6 by Materials Project

description: Ho(CrGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to eight Ge atoms to form distorted edge-sharing HoGe8 hexagonal bipyramids. There are two shorter (2.88 Å) and six longer (2.95 Å) Ho–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Cr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Cr atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1272918
title: Materials Data on Ho3CuSiSe7 by Materials Project

description: Ho3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.87–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Ho3+ and one Si4+ atom.