cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719186
title: Materials Data on Al14(CuSe8)3 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: 10.17188/1719187
title: Materials Data on V2Te2O9 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: 10.17188/1719188
title: Materials Data on Li3TaF6 by Materials Project

description: Li3TaF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Li–F bond length. Ta3+ is bonded in a distorted octahedral geometry to six F1- atoms. There are four shorter (2.07 Å) and two longer (2.18 Å) Ta–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Ta3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Ta3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ta3+ atom.
DOI: 10.17188/1719190
title: Materials Data on Dy12(ReC3)5 by Materials Project

description: Dy12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C+3.47- atoms to form distorted DyC5 square pyramids that share corners with three equivalent DyC5 square pyramids, edges with four equivalent DyC8 hexagonal bipyramids, and an edgeedge with one DyC5 square pyramid. There are a spread of Dy–C bond distances ranging from 2.34–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.47- atoms to form distorted DyC8 hexagonal bipyramids that share corners with four equivalent DyC8 hexagonal bipyramids, edges with two equivalent DyC8 hexagonal bipyramids, and edges with eight equivalent DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.58–2.79 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Dy–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Dy3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–44°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Dy3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Dy3+ and two equivalent Re+3.20+ atoms to form CDy4Re2 octahedra that share corners with four equivalent CDy4Re2 octahedra and edges with four equivalent CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–26°.
DOI: 10.17188/1719191
title: Materials Data on TiCrAgS4 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: 10.17188/1719192
title: Materials Data on TbGdIr2 by Materials Project

description: TbGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tb–Ir bond lengths are 3.00 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 3.00 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Gd atoms.
DOI: 10.17188/1719193
title: Materials Data on Hf9PW4 by Materials Project

description: Hf9W4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four W and one P atom. There are a spread of Hf–W bond distances ranging from 2.45–3.19 Å. The Hf–P bond length is 2.42 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three Hf, two equivalent W, and one P atom. There are a spread of Hf–Hf bond distances ranging from 2.55–3.05 Å. There are one shorter (3.02 Å) and one longer (3.08 Å) Hf–W bond lengths. The Hf–P bond length is 3.17 Å. In the third Hf site, Hf is bonded in a single-bond geometry to one P atom. The Hf–P bond length is 2.52 Å. In the fourth Hf site, Hf is bonded in a distorted linear geometry to four equivalent Hf and two W atoms. There are one shorter (2.77 Å) and one longer (3.05 Å) Hf–W bond lengths. There are three inequivalent W sites. In the first W site, W is bonded in a linear geometry to two equivalent Hf atoms. In the second W site, W is bonded in a 8-coordinate geometry to four Hf atoms. In the third W site, W is bonded in a 7-coordinate geometry to seven Hf atoms. P is bonded in a 3-coordinate geometry to seven Hf atoms.
DOI: 10.17188/1719194
title: Materials Data on K3NaFeCl6 by Materials Project

description: K3NaFeCl6 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 to five Cl1- atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with two equivalent KCl5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–83°. There are a spread of K–Cl bond distances ranging from 2.90–3.51 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share corners with four equivalent KCl5 trigonal bipyramids, edges with two equivalent KCl6 octahedra, and edges with four equivalent KCl5 trigonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.03–3.37 Å. Na1+ is bonded in a distorted rectangular see-saw-like geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.64–3.50 Å. Fe2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four K1+ atoms. In the second Cl1- site, Cl1- is bonded to three K1+ and two equivalent Na1+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK3Na2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two equivalent Fe2+ atoms.
DOI: 10.17188/1719195
title: Materials Data on NaNb(CuS2)2 by Materials Project

description: NaNb(CuS2)2 is Chalcostibite-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Na–S bond distances ranging from 3.41–3.45 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.34 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, one Nb5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1719196
title: Materials Data on Mn2Zn3(Si2O7)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: 10.17188/1719197
title: Materials Data on Ca by Materials Project

description: Ca is Protactinium structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca is bonded in a distorted q6 geometry to ten equivalent Ca atoms. There are a spread of Ca–Ca bond distances ranging from 3.74–4.01 Å.
DOI: 10.17188/1719198
title: Materials Data on Sc4OsCl4 by Materials Project

description: Sc4OsCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Os and four Cl atoms to form a mixture of distorted face, edge, and corner-sharing ScOs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–92°. There are one shorter (2.71 Å) and one longer (2.74 Å) Sc–Os bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.70–2.80 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Os and four Cl atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Sc–Os bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.69–2.77 Å. Os is bonded in a 8-coordinate geometry to eight Sc atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Sc atoms. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Sc atoms.
DOI: 10.17188/1719199
title: Materials Data on KAl(SiO3)2 by Materials Project

description: KAlSi2O6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.39 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms.
DOI: 10.17188/1719200
title: Materials Data on LiP4WO12 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: 10.17188/1719201
title: Materials Data on CsCa3 by Materials Project

description: CsCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.04 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Ca atoms.
DOI: 10.17188/1719202
title: Materials Data on KUSiHO6 by Materials Project

description: KUSiHO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent U6+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U6+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1719203
title: Materials Data on LaCeRu4 by Materials Project

description: CeLaRu4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Ce–Ru bond lengths are 3.17 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All La–Ru bond lengths are 3.17 Å. Ru is bonded to three equivalent Ce, three equivalent La, and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuLa3Ce3Ru6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Ru–Ru bond lengths.
DOI: 10.17188/1719206
title: Materials Data on VNi by Materials Project

description: NiV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with twelve VV6Ni6 cuboctahedra, edges with twelve VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV6Ni6 cuboctahedra. All V–V bond lengths are 2.55 Å. All V–Ni bond lengths are 2.59 Å. In the second V site, V is bonded to ten equivalent V and six Ni atoms to form VV10Ni6 cuboctahedra that share corners with ten NiV6Ni6 cuboctahedra, corners with twelve VV6Ni6 cuboctahedra, edges with eight NiV6Ni6 cuboctahedra, edges with sixteen VV6Ni6 cuboctahedra, faces with sixteen equivalent VV10Ni6 cuboctahedra, and faces with eighteen NiV6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.55–5.10 Å. All V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with twelve NiV6Ni6 cuboctahedra, edges with twelve equivalent VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with twelve equivalent VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–V bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å.
DOI: 10.17188/1719207
title: Materials Data on La2Cu3Ni by Materials Project

description: La2NiCu3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and ten Cu atoms to form a mixture of face and edge-sharing LaCu10Ni2 cuboctahedra. Both La–Ni bond lengths are 3.05 Å. There are a spread of La–Cu bond distances ranging from 3.13–3.19 Å. In the second La site, La is bonded to four equivalent Ni and eight Cu atoms to form a mixture of face and edge-sharing LaCu8Ni4 cuboctahedra. All La–Ni bond lengths are 3.14 Å. There are a spread of La–Cu bond distances ranging from 3.07–3.17 Å. Ni is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six La, two equivalent Ni, and one Cu atom. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Cu atoms.
DOI: 10.17188/1719208
title: Materials Data on Nb2CrRu by Materials Project

description: Nb2CrRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2CrRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Cr and one Ru atom. The Nb–Cr bond length is 2.34 Å. The Nb–Ru bond length is 2.23 Å. Cr is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1719210
title: Materials Data on Ce2Mn3Cu9P7 by Materials Project

description: Ce2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.94 Å. In the second Ce3+ site, Ce3+ is bonded to six equivalent P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with six equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three equivalent MnP5 square pyramids, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. All Ce–P bond lengths are 2.92 Å. Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four CeP6 pentagonal pyramids, corners with four equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent MnP5 square pyramids, and edges with seven CuP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.69 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, edges with four equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with four equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.