cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653232
title: Materials Data on ZrScCd2 by Materials Project

description: ScZrCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrCd2 ribbons oriented in the (0, 1, 0) direction. Sc is bonded in a linear geometry to two equivalent Cd atoms. Both Sc–Cd bond lengths are 3.08 Å. Zr is bonded in a linear geometry to two equivalent Cd atoms. Both Zr–Cd bond lengths are 3.05 Å. Cd is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1653233
title: Materials Data on Mg5AlH21O17 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: 10.17188/1653234
title: Materials Data on Cs2Zr(AgTe2)2 by Materials Project

description: Cs2Zr(AgTe2)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.98–4.10 Å. Zr4+ is bonded to four equivalent Te2- atoms to form ZrTe4 tetrahedra that share edges with four AgTe4 tetrahedra. All Zr–Te bond lengths are 2.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.87 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.86 Å. Te2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and two Ag1+ atoms.
DOI: 10.17188/1653235
title: Materials Data on Cs3Ca by Materials Project

description: Cs3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. Both Cs–Cs bond lengths are 5.02 Å. Both Cs–Ca bond lengths are 4.88 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. Ca is bonded in a 6-coordinate geometry to six Cs atoms.
DOI: 10.17188/1653236
title: Materials Data on LiCO2 by Materials Project

description: LiCO2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C3+ atom.
DOI: 10.17188/1653238
title: Materials Data on TeSe(NO5)2 by Materials Project

description: N2TeO6SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four SeO4 clusters, and four TeO6 clusters. In each SeO4 cluster, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each TeO6 cluster, Te4+ is bonded in a distorted octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1653239
title: Materials Data on La(SiPt)2 by Materials Project

description: LaPt2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.32 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Pt3+ atoms.
DOI: 10.17188/1653240
title: Materials Data on Sm3SbO7 by Materials Project

description: Sm3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.74 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sm–O bond distances ranging from 2.28–2.55 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1653241
title: Materials Data on MnNiN2 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: 10.17188/1653242
title: Materials Data on GdSnPt by Materials Project

description: GdPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.06 Å) and one longer (3.10 Å) Gd–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.39 Å) Gd–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.86 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Gd and four Pt atoms.
DOI: 10.17188/1653243
title: Materials Data on CoF3 by Materials Project

description: CoF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1653244
title: Materials Data on MgCd by Materials Project

description: MgCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.04 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1653245
title: Materials Data on LaCrSe3 by Materials Project

description: LaCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.36 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1653247
title: Materials Data on CsCe(PO3)4 by Materials Project

description: CsCe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.68 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.61 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one P5+ atom.
DOI: 10.17188/1653250
title: Materials Data on La4S7 by Materials Project

description: La4S7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La+2.50+ is bonded in a 8-coordinate geometry to eight S+1.43- atoms. There are four shorter (2.96 Å) and four longer (2.99 Å) La–S bond lengths. There are three inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded to five equivalent La+2.50+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids. In the second S+1.43- site, S+1.43- is bonded in a 6-coordinate geometry to four equivalent La+2.50+ atoms. In the third S+1.43- site, S+1.43- is bonded in a 8-coordinate geometry to four equivalent La+2.50+ atoms.
DOI: 10.17188/1653251
title: Materials Data on Sr2V3O9 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: 10.17188/1653252
title: Materials Data on InAg3 by Materials Project

description: Ag3In is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent InIn6Ag6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.09 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with eighteen equivalent AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.09 Å. All Ag–In bond lengths are 2.99 Å. In is bonded to six equivalent Ag and six equivalent In atoms to form InIn6Ag6 cuboctahedra that share corners with six equivalent InIn6Ag6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with twelve equivalent AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All In–In bond lengths are 3.09 Å.
DOI: 10.17188/1653253
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 two shorter (2.11 Å) and four longer (2.18 Å) Li–O bond lengths. In the second 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Co+3.50+ 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 2–6°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co+3.50+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1653255
title: Materials Data on MgMn6Nb4O18 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: 10.17188/1653256
title: Materials Data on Rb2VHgF6 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: 10.17188/1653257
title: Materials Data on Li2Fe(PO3)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: 10.17188/1653258
title: Materials Data on LiMn3(OF3)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: 10.17188/1653259
title: Materials Data on La4SnBi2 by Materials Project

description: La4SnBi2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Sn and four equivalent Bi atoms. There are one shorter (3.27 Å) and one longer (3.52 Å) La–Sn bond lengths. There are a spread of La–Bi bond distances ranging from 3.29–3.55 Å. Sn is bonded to eight equivalent La atoms to form distorted SnLa8 hexagonal bipyramids that share corners with eight equivalent BiLa8 hexagonal bipyramids, edges with four equivalent SnLa8 hexagonal bipyramids, and faces with eight equivalent BiLa8 hexagonal bipyramids. Bi is bonded to eight equivalent La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent SnLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent SnLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids.
DOI: 10.17188/1653260
title: Materials Data on Li13Co15O28 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: 10.17188/1653261
title: Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project

description: Pr5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Pr–Ni bond distances ranging from 3.10–3.33 Å. There are two shorter (3.02 Å) and four longer (3.09 Å) Pr–As bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.25 Å) and six longer (3.28 Å) Pr–Ni bond lengths. All Pr–As bond lengths are 3.06 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–3.03 Å. There are one shorter (2.64 Å) and four longer (2.81 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 Pr, two equivalent Zr, and four As atoms. All Ni–As bond lengths are 2.37 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.44–2.54 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Zr, and five Ni atoms.