cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699964
title: Materials Data on TiAs2Pb2O9 by Materials Project

description: TiPb2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.75–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.15 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one As5+ atom.
DOI: 10.17188/1699965
title: Materials Data on LiMn3H6(SeO3)8 by Materials Project

description: LiMn3H6(SeO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.18 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are two inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one Se+2.50+ atom.
DOI: 10.17188/1699966
title: Materials Data on Er10Ga5Co by Materials Project

description: Er10CoGa5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to five Ga atoms to form distorted ErGa5 trigonal bipyramids that share corners with ten ErGa5 trigonal bipyramids, edges with four equivalent ErGa4Co trigonal bipyramids, and a faceface with one ErGa5 trigonal bipyramid. There are a spread of Er–Ga bond distances ranging from 3.01–3.12 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Co and four Ga atoms. The Er–Co bond length is 2.96 Å. There are two shorter (3.05 Å) and two longer (3.11 Å) Er–Ga bond lengths. In the third Er site, Er is bonded to one Co and four Ga atoms to form distorted ErGa4Co trigonal bipyramids that share corners with eight ErGa5 trigonal bipyramids, edges with five ErGa5 trigonal bipyramids, and a faceface with one ErGa4Co trigonal bipyramid. The Er–Co bond length is 2.92 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.21 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to one Co and five Ga atoms. The Er–Co bond length is 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.46 Å. Co is bonded in a 9-coordinate geometry to eight Er and one Ga atom. The Co–Ga bond length is 2.63 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Er atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Er and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight Er and one Ga atom. The Ga–Ga bond length is 2.63 Å.
DOI: 10.17188/1699967
title: Materials Data on Tb3Ge3Ru2 by Materials Project

description: Tb3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.23 Å. There are a spread of Tb–Ge bond distances ranging from 3.04–3.46 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ru and five Ge atoms. All Tb–Ru bond lengths are 3.29 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.42 Å. Ru is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ru atoms.
DOI: 10.17188/1699968
title: Materials Data on Ba3Sr4B3O9F5 by Materials Project

description: Ba3Sr4(BO3)3F5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.97 Å. There are one shorter (2.77 Å) and two longer (3.20 Å) Ba–F bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to six equivalent O2- and four F1- atoms. All Sr–O bond lengths are 2.89 Å. There are three shorter (2.43 Å) and one longer (2.49 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. There are a spread of Sr–F bond distances ranging from 2.43–2.55 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, three Sr2+, and one B3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a tetrahedral geometry to four Sr2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Sr2+ atoms.
DOI: 10.17188/1699969
title: Materials Data on Cs2TlHgBr6 by Materials Project

description: Cs2HgTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.93 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg1+, and one Tl3+ atom.
DOI: 10.17188/1699970
title: Materials Data on K2RuNO2F5 by Materials Project

description: K2RuNO2F5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K2RuNO2F5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The K–O bond length is 2.69 Å. There are four shorter (2.66 Å) and one longer (2.72 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent RuNF5 octahedra. There are a spread of K–F bond distances ranging from 2.90–3.21 Å. Ru4+ is bonded to one N3+ and five F1- atoms to form RuNF5 octahedra that share faces with four equivalent KF12 cuboctahedra. The Ru–N bond length is 1.74 Å. There is one shorter (1.95 Å) and four longer (1.97 Å) Ru–F bond length. N3+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Ru4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ru4+ atom.
DOI: 10.17188/1699971
title: Materials Data on Zr4Sn3 by Materials Project

description: Zr4Sn3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.92–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to nine equivalent Sn atoms. There are three shorter (3.05 Å) and six longer (3.33 Å) Zr–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1699972
title: Materials Data on Lu5Zr3(Ni4As3)4 by Materials Project

description: Lu5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.34 Å. There are two shorter (2.93 Å) and four longer (2.99 Å) Lu–As bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.19 Å) and three longer (3.24 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.95 Å. Zr is bonded in a 5-coordinate geometry to eight Ni and five As atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Zr–Ni bond lengths. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Zr, and four As atoms. There are two shorter (2.32 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Lu, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.32–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Lu, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Lu and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Lu, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Lu and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Lu, two equivalent Zr, and five Ni atoms.
DOI: 10.17188/1699973
title: Materials Data on Ba2YCu3SO6 by Materials Project

description: YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.11 Å. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.50 Å) Y–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.54 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.07 Å. Both Cu–O bond lengths are 1.91 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+2.33+ atoms.
DOI: 10.17188/1699974
title: Materials Data on Rb3(SeO4)2 by Materials Project

description: Rb3(SeO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to six equivalent O atoms. All Rb–O bond lengths are 3.00 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.15 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom.
DOI: 10.17188/1699975
title: Materials Data on NpSi2Ni by Materials Project

description: NpNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Np6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Np–Si bond distances ranging from 3.01–3.11 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.31 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Np6+, one Ni2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Np6+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1699976
title: Materials Data on Ta7BiO19 by Materials Project

description: BiTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.47 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.45 Å) and two longer (2.70 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1699977
title: Materials Data on Li3V4O8 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: 10.17188/1699978
title: Materials Data on ErCd2 by Materials Project

description: ErCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form a mixture of distorted edge and corner-sharing ErEr2Cd6 hexagonal bipyramids. Both Er–Er bond lengths are 3.28 Å. There are two shorter (3.24 Å) and four longer (3.26 Å) Er–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to three equivalent Er and five equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.25–3.39 Å.
DOI: 10.17188/1699979
title: Materials Data on Gd3Sc2Al3O12 by Materials Project

description: Gd3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.50 Å) Gd–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1699980
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.90–3.02 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ga atoms.
DOI: 10.17188/1699982
title: Materials Data on ZrNb by Materials Project

description: ZrNb crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two ZrNb sheets oriented in the (0, 1, 0) direction. Zr is bonded in a 8-coordinate geometry to four equivalent Nb atoms. All Zr–Nb bond lengths are 2.98 Å. Nb is bonded in a 8-coordinate geometry to four equivalent Zr atoms.
DOI: 10.17188/1699983
title: Materials Data on Ta2Mn4O9 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: 10.17188/1699984
title: Materials Data on K6Mo10O33 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: 10.17188/1699985
title: Materials Data on TaAl(WO4)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: 10.17188/1699986
title: Materials Data on Eu5Bi3 by Materials Project

description: Eu5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Eu–Bi bond lengths are 3.48 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.30–3.86 Å. Bi is bonded in a 9-coordinate geometry to nine Eu atoms.
DOI: 10.17188/1699988
title: Materials Data on MnAlF5 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: 10.17188/1699989
title: Materials Data on CsHo(NbBr3)6 by Materials Project

description: CsHo(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.15 Å) Cs–Br bond lengths. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Ho–Br bond lengths are 2.84 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one HoBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.