cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684018
title: Materials Data on KZnP2H5O9 by Materials Project

description: KZnP2H5O9 crystallizes in the orthorhombic Pna2_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 2.82–3.01 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms.
DOI: 10.17188/1684019
title: Materials Data on Na3Ag3W2(OF)6 by Materials Project

description: Na3W2Ag3(OF)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.34 Å) and three longer (2.56 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedral tilt angles are 36°. All Na–F bond lengths are 2.34 Å. W6+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted WO3F3 octahedra that share corners with three equivalent NaF6 octahedra and corners with three equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. All W–O bond lengths are 1.82 Å. All W–F bond lengths are 2.10 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ag–O bond lengths are 2.49 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.30 Å. O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. F1- is bonded in a 4-coordinate geometry to three Na1+ and one W6+ atom.
DOI: 10.17188/1684020
title: Materials Data on Ba2EuCoCu2O7 by Materials Project

description: Ba2EuCoCu2O7 crystallizes in the orthorhombic Pmmm 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 2.80–2.98 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.49 Å) Eu–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.96 Å) Co–O bond length. 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 1.96–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1684022
title: Materials Data on Ba3Na3(CO3)5 by Materials Project

description: Na3Ba3(CO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Ba, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C atom.
DOI: 10.17188/1684023
title: Materials Data on Cs2TlAgCl6 by Materials Project

description: Cs2AgTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.81 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.72 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one Tl3+ atom.
DOI: 10.17188/1684024
title: Materials Data on Y2S3O20 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: 10.17188/1684025
title: Materials Data on Li5Mn8(BO3)8 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: 10.17188/1684026
title: Materials Data on HfMgN2 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: 10.17188/1684027
title: Materials Data on Sr4MnN4 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: 10.17188/1684028
title: Materials Data on MnHg3 by Materials Project

description: MnHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Hg atoms to form MnHg12 cuboctahedra that share corners with twelve equivalent MnHg12 cuboctahedra, edges with twenty-four equivalent HgMn4Hg8 cuboctahedra, faces with six equivalent MnHg12 cuboctahedra, and faces with twelve equivalent HgMn4Hg8 cuboctahedra. All Mn–Hg bond lengths are 3.12 Å. Hg is bonded to four equivalent Mn and eight equivalent Hg atoms to form distorted HgMn4Hg8 cuboctahedra that share corners with twelve equivalent HgMn4Hg8 cuboctahedra, edges with eight equivalent MnHg12 cuboctahedra, edges with sixteen equivalent HgMn4Hg8 cuboctahedra, faces with four equivalent MnHg12 cuboctahedra, and faces with fourteen equivalent HgMn4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.12 Å.
DOI: 10.17188/1684029
title: Materials Data on YFeCo3B by Materials Project

description: YFeCo3B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Fe and twelve equivalent Co atoms. All Y–Fe bond lengths are 2.91 Å. All Y–Co bond lengths are 3.19 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Y–Co bond lengths are 2.91 Å. All Y–B bond lengths are 2.91 Å. Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Fe–Co bond lengths are 2.43 Å. Co is bonded in a 2-coordinate geometry to four Y, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.
DOI: 10.17188/1684030
title: Materials Data on PrErMn4Co13 by Materials Project

description: ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight Co atoms.
DOI: 10.17188/1684031
title: Materials Data on Ce2Co3Ge4Ru by Materials Project

description: Ce2RuCo3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Ru, six Co, and eight Ge atoms. Both Ce–Ru bond lengths are 3.28 Å. There are four shorter (3.22 Å) and two longer (3.28 Å) Ce–Co bond lengths. There are four shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. Ru is bonded to four equivalent Ce, four equivalent Co, and four equivalent Ge atoms to form distorted RuCe4Co4Ge4 cuboctahedra that share corners with four equivalent RuCe4Co4Ge4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Ru–Co bond lengths are 2.91 Å. All Ru–Ge bond lengths are 2.41 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Co–Ge bond lengths are 2.36 Å. In the second Co site, Co is bonded to four equivalent Ce, four equivalent Ru, and four equivalent Ge atoms to form distorted CoCe4Ge4Ru4 cuboctahedra that share corners with four equivalent CoCe4Ge4Ru4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Co–Ge bond lengths are 2.41 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Co–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four Co, and one Ge atom.
DOI: 10.17188/1684032
title: Materials Data on LiFe(SiO3)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: 10.17188/1684033
title: Materials Data on MgAlMoS4 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: 10.17188/1684034
title: Materials Data on ZrSCl6O by Materials Project

description: ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.64 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1684035
title: Materials Data on LiCoPO4 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: 10.17188/1684036
title: Materials Data on Nd6CdFe13 by Materials Project

description: Nd6Fe13Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Cd atoms. There are a spread of Nd–Fe bond distances ranging from 2.93–3.30 Å. Both Nd–Cd bond lengths are 3.36 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Cd atom. There are a spread of Nd–Fe bond distances ranging from 3.01–3.24 Å. The Nd–Cd bond length is 3.34 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.72 Å. Cd is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1684037
title: Materials Data on CuSeO5 by Materials Project

description: CuSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.48 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom.
DOI: 10.17188/1684038
title: Materials Data on Ca2S2O9 by Materials Project

description: Ca2S2O9 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.75 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.
DOI: 10.17188/1684041
title: Materials Data on LiV2(PO4)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: 10.17188/1684042
title: Materials Data on Er(PPd)2 by Materials Project

description: Er(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Er–Pd bond lengths are 3.21 Å. All Er–P bond lengths are 3.09 Å. Pd is bonded to four equivalent Er, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdEr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–P bond lengths are 2.47 Å. P is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Pd, and one P atom. The P–P bond length is 2.19 Å.