cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655893
title: Materials Data on Ca5Sn7S19 by Materials Project

description: Ca5Sn7S19 crystallizes in the orthorhombic Pmmm space group. The structure is two-dimensional and consists of one Ca5Sn7S19 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.74 Å) and four longer (2.90 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Ca–S bond lengths are 3.15 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.49–2.77 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sn–S bond distances ranging from 2.55–2.71 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.47 Å) and four longer (2.71 Å) Sn–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted linear geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1655894
title: Materials Data on Y(Cd10Ni)2 by Materials Project

description: YNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.46 Å) Y–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdYCd10Ni cuboctahedra, and faces with six equivalent CdYCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.09 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Y, one Ni, and ten Cd atoms to form distorted CdYCd10Ni cuboctahedra that share corners with fifteen equivalent CdYCd10Ni cuboctahedra, edges with two equivalent CdYCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdYCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Cd atoms.
DOI: 10.17188/1655895
title: Materials Data on Co2Br5N9O2 by Materials Project

description: Co2N7O2Br4N2Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, four nitrogen molecules, and four Co2N7O2Br4 clusters. In each Co2N7O2Br4 cluster, Co4+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Co–N bond distances ranging from 1.73–1.95 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted single-bond geometry to one Co4+ and one Br+1.40+ atom. The N–Br bond length is 1.82 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one O2- atom. The N–O bond length is 1.16 Å. In the third N+1.22- site, N+1.22- is bonded in a bent 120 degrees geometry to two equivalent Co4+ atoms. In the fourth N+1.22- site, N+1.22- is bonded in a 1-coordinate geometry to one Co4+ and one Br+1.40+ atom. The N–Br bond length is 1.83 Å. O2- is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent Br+1.40+ sites. In the first Br+1.40+ site, Br+1.40+ is bonded in a single-bond geometry to one N+1.22- atom. In the second Br+1.40+ site, Br+1.40+ is bonded in a single-bond geometry to one N+1.22- atom.
DOI: 10.17188/1655896
title: Materials Data on K2Ni4P4O15 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: 10.17188/1655897
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and 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 to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.93–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1655898
title: Materials Data on Li9Mn3N4 by Materials Project

description: Li9Mn3N4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.16 Å) Li–N bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) Li–N bond lengths. In the third Li site, Li is bonded in a trigonal planar geometry to three N atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Li–N bond lengths. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Li–N bond lengths. In the fifth Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.94 Å) Mn–N bond length. In the second Mn site, Mn is bonded in a linear geometry to two equivalent N atoms. Both Mn–N bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Li and two Mn atoms to form a mixture of edge and corner-sharing NLi6Mn2 hexagonal bipyramids. In the second N site, N is bonded to seven Li and one Mn atom to form a mixture of edge and corner-sharing NLi7Mn hexagonal bipyramids.
DOI: 10.17188/1655899
title: Materials Data on NbH by Materials Project

description: NbH is lead oxide-like structured and crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one NbH sheet oriented in the (0, 0, 1) direction. Nb is bonded in a 4-coordinate geometry to four equivalent H atoms. All Nb–H bond lengths are 1.99 Å. H is bonded to four equivalent Nb atoms to form a mixture of distorted edge and corner-sharing HNb4 tetrahedra.
DOI: 10.17188/1655900
title: Materials Data on FeBO3 by Materials Project

description: FeBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one B3+ atom.
DOI: 10.17188/1655902
title: Materials Data on NbTlV2O8 by Materials Project

description: NbV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of V–O bond distances ranging from 1.65–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of V–O bond distances ranging from 1.67–1.78 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.69–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and one Tl1+ atom.
DOI: 10.17188/1655903
title: Materials Data on PrSmFe4 by Materials Project

description: SmPrFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Sm–Pr bond lengths are 3.23 Å. All Sm–Fe bond lengths are 3.09 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Pr–Fe bond lengths are 3.09 Å. Fe is bonded to three equivalent Sm, three equivalent Pr, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Sm3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å.
DOI: 10.17188/1655904
title: Materials Data on Al2O3 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: 10.17188/1655905
title: Materials Data on BaSrLiNdTlCu2O7 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: 10.17188/1655906
title: Materials Data on Sc by Materials Project

description: Sc crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to ten Sc atoms. There are a spread of Sc–Sc bond distances ranging from 3.15–3.44 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to ten Sc atoms. Both Sc–Sc bond lengths are 3.44 Å.
DOI: 10.17188/1655907
title: Materials Data on OsBrN5Cl2O by Materials Project

description: OsN5OCl2Br crystallizes in the tetragonal I4mm space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one OsN5OCl2 framework. In the OsN5OCl2 framework, Os6+ is bonded in a square pyramidal geometry to five N+1.40- atoms. There is one shorter (1.88 Å) and four longer (1.93 Å) Os–N bond length. There are two inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a linear geometry to one Os6+, one O2-, and four equivalent Cl1- atoms. The N–O bond length is 1.15 Å. All N–Cl bond lengths are 3.18 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Os6+ and four equivalent Cl1- atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) N–Cl bond lengths. O2- is bonded in a single-bond geometry to one N+1.40- and four equivalent Cl1- atoms. All O–Cl bond lengths are 3.34 Å. Cl1- is bonded in a 12-coordinate geometry to ten N+1.40- and two equivalent O2- atoms.
DOI: 10.17188/1655909
title: Materials Data on Ti3NbZnBi3O14 by Materials Project

description: Ti3NbZnBi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with five equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–O bond lengths are 2.01 Å. Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.90 Å) and six longer (2.69 Å) Zn–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with five equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, one Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.
DOI: 10.17188/1655912
title: Materials Data on Li4Mn3Cr(PO4)4 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: 10.17188/1655913
title: Materials Data on Al2Br7N by Materials Project

description: (Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1655914
title: Materials Data on V2Fe3Te(PO4)6 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: 10.17188/1655915
title: Materials Data on LiFePO4 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: 10.17188/1655917
title: Materials Data on Ba6LiNb2Ir(ClO6)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: 10.17188/1655918
title: Materials Data on Er5Pt4 by Materials Project

description: Er5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.81–3.00 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.94–3.31 Å. In the third Er site, Er is bonded to six Pt atoms to form distorted corner-sharing ErPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Er–Pt bond distances ranging from 2.78–3.17 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom. The Pt–Pt bond length is 2.78 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Er atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom.
DOI: 10.17188/1655919
title: Materials Data on Pr5Si2Ge by Materials Project

description: Pr5GeSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ge and four equivalent Si atoms to form distorted PrSi4Ge2 octahedra that share corners with six equivalent PrSi4Ge2 octahedra, corners with sixteen equivalent PrSi3Ge2 trigonal bipyramids, and faces with eight equivalent PrSi3Ge2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. Both Pr–Ge bond lengths are 3.52 Å. All Pr–Si bond lengths are 3.18 Å. In the second Pr site, Pr is bonded to two equivalent Ge and three equivalent Si atoms to form distorted PrSi3Ge2 trigonal bipyramids that share corners with four equivalent PrSi4Ge2 octahedra, corners with twelve equivalent PrSi3Ge2 trigonal bipyramids, edges with seven equivalent PrSi3Ge2 trigonal bipyramids, faces with two equivalent PrSi4Ge2 octahedra, and a faceface with one PrSi3Ge2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. Both Pr–Ge bond lengths are 3.27 Å. All Pr–Si bond lengths are 3.11 Å. Ge is bonded in a 10-coordinate geometry to ten Pr atoms. Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.57 Å.