cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283399
title: Materials Data on NdTi2CdO6F by Materials Project

description: NdTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent NdO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. Both Nd–F bond lengths are 2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent NdO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–O bond lengths. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent NdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.53 Å) and four longer (2.62 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing FNd2Cd2 tetrahedra.
DOI: 10.17188/1283400
title: Materials Data on K2TiAl(PO4)3 by Materials Project

description: K2AlTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.86–3.11 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1283403
title: Materials Data on Ca2MgSi2O7 (SG:113) 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: 10.17188/1283404
title: Materials Data on BaYbSi4N7 by Materials Project

description: BaYbSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent BaN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YbN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.99–3.12 Å. Yb3+ is bonded to six N3- atoms to form YbN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent BaN12 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Yb–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Si–N bond distances ranging from 1.72–2.01 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.71 Å) and one longer (1.87 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb3+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms.
DOI: 10.17188/1283406
title: Materials Data on Ba2Pr(CuO2)4 by Materials Project

description: PrBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1283408
title: Materials Data on AgCNO by Materials Project

description: AgNCO crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one AgNCO ribbon oriented in the (0, 1, 0) direction. Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to two equivalent Ag1+ and one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1283433
title: Materials Data on Li2ZrTeO6 by Materials Project

description: Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.44 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.33 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Zr4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom.
DOI: 10.17188/1283434
title: Materials Data on NaLiSO4 by Materials Project

description: LiNaSO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1283436
title: Materials Data on K3UO2F5 by Materials Project

description: K3UO2F5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.24 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent UO2F5 pentagonal bipyramids and edges with two equivalent UO2F5 pentagonal bipyramids. All K–O bond lengths are 2.90 Å. All K–F bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent UO2F5 pentagonal bipyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) K–F bond lengths. U6+ is bonded to two equivalent O2- and five F1- atoms to form UO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. Both U–O bond lengths are 1.85 Å. There are a spread of U–F bond distances ranging from 2.27–2.30 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one U6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the third F1- site, F1- is bonded to three K1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra.
DOI: 10.17188/1283438
title: Materials Data on La3Ga5SnO14 by Materials Project

description: La3SnGa5O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.97 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ga3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra.
DOI: 10.17188/1283439
title: Materials Data on Ba2Y(CuO2)4 by Materials Project

description: YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.18 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.16 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2YCu2 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2YCu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, one Y3+, and two equivalent Cu+2.25+ atoms to form distorted OBa2YCu2 trigonal bipyramids that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2YCu2 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
DOI: 10.17188/1283440
title: Materials Data on Er2O3 by Materials Project

description: Er2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Er–O bond distances ranging from 2.24–2.32 Å. In the second Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Er–O bond lengths are 2.27 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 trigonal pyramids.
DOI: 10.17188/1283441
title: Materials Data on Ba2Y(CuO2)4 by Materials Project

description: YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
DOI: 10.17188/1283442
title: Materials Data on BaLa2ZnO5 by Materials Project

description: La2BaZnO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.99 Å) Ba–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing OBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1283443
title: Materials Data on K2HS2NO6 by Materials Project

description: (KSO3)2NH crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two ammonia molecules and one KSO3 sheet oriented in the (0, 0, 1) direction. In the KSO3 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom.
DOI: 10.17188/1283444
title: Materials Data on Ba5Ho8Zn4O21 by Materials Project

description: Ba5Ho8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.43 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.29–2.49 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Ho3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Ho3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4HoZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ho3+ atoms to form distorted corner-sharing OBa2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.