cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662570
title: Materials Data on K3As(PSe3)3 by Materials Project

description: K3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.00 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one As1- and seven Se+1.89- atoms. The K–As bond length is 3.51 Å. There are a spread of K–Se bond distances ranging from 3.34–3.92 Å. As1- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.31 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.17 Å) and one longer (2.33 Å) P–Se bond lengths. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a distorted see-saw-like geometry to three K1+ and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to two K1+, one As1-, and one P5+ atom.
DOI: 10.17188/1662572
title: Materials Data on CeCrB4 by Materials Project

description: CeCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.66–2.78 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–B bond distances ranging from 2.30–2.34 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ce3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Cr3+, and three B+1.50- atoms.
DOI: 10.17188/1662573
title: Materials Data on Na2OsO7 by Materials Project

description: Na2OsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.
DOI: 10.17188/1662574
title: Materials Data on LaNi by Materials Project

description: LaNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of La–Ni bond distances ranging from 2.96–3.15 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.71 Å.
DOI: 10.17188/1662575
title: Materials Data on Sr2FeBiO6 by Materials Project

description: Sr2FeBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent BiO6 octahedra. All Sr–O bond lengths are 2.91 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.01 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Fe3+, and one Bi5+ atom.
DOI: 10.17188/1662576
title: Materials Data on Cr2(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: 10.17188/1662577
title: Materials Data on Ti2MoPd by Materials Project

description: Ti2MoPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoPd ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Pd atom. The Ti–Mo bond length is 2.07 Å. The Ti–Pd bond length is 2.40 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Pd is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1662578
title: Materials Data on Li3MnFeCo(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: 10.17188/1662579
title: Materials Data on Li3Cr2(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: 10.17188/1662580
title: Materials Data on Pr2NiGe6 by Materials Project

description: Pr2NiGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.33 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Pr–Ni bond lengths are 3.20 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.34 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.40 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.92 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.
DOI: 10.17188/1662581
title: Materials Data on HXe2F15 by Materials Project

description: (XeF6)4(HF2)2F2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, four hydrogen fluoride hydrogen fluoride molecules, and four XeF6 clusters. In each XeF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the second Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.48 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1662582
title: Materials Data on Li2MgIr by Materials Project

description: Li2MgIr crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Li–Li bond lengths are 2.46 Å. All Li–Ir bond lengths are 2.66 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Ir atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. All Li–Li bond lengths are 2.62 Å. All Li–Ir bond lengths are 2.68 Å. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, four Mg, and six equivalent Ir atoms. There are three shorter (2.78 Å) and one longer (2.92 Å) Li–Mg bond lengths. There are three shorter (2.96 Å) and three longer (3.26 Å) Li–Ir bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.70 Å. Ir is bonded in a distorted body-centered cubic geometry to ten Li and four Mg atoms.
DOI: 10.17188/1662583
title: Materials Data on MgClO by Materials Project

description: MgOCl crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MgOCl sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 3-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Mg–O bond lengths are 2.06 Å. All Mg–Cl bond lengths are 2.65 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1662584
title: Materials Data on PdC2(NO)4 by Materials Project

description: PdN4(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one azanide;palladium molecule and two carbon dioxide molecules.
DOI: 10.17188/1662585
title: Materials Data on YMg4(SiO3)4 by Materials Project

description: Mg4Y(SiO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.34 Å) and four longer (2.55 Å) Y–O bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.40 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.72 Å. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to two equivalent Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Y and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a water-like geometry to one Mg and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Y, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Y, and one Si atom. In the sixth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids.
DOI: 10.17188/1662586
title: Materials Data on LiGdTl2 by Materials Project

description: LiGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Gd atoms.
DOI: 10.17188/1662587
title: Materials Data on Sr2FeSnO6 by Materials Project

description: Sr2SnFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent SnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (2.02 Å) Fe–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.08 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Fe, and one Sn atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Sn atoms. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662588
title: Materials Data on NbBr4 by Materials Project

description: NbBr4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbBr4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.49–2.72 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1662589
title: Materials Data on N2O3 by Materials Project

description: N2O3 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four nitric acid molecules.
DOI: 10.17188/1662590
title: Materials Data on La6Cr(GeS7)2 by Materials Project

description: La6Cr(GeS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.32 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.34 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.16 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.14 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom.
DOI: 10.17188/1662591
title: Materials Data on Pr(Al2Cr)4 by Materials Project

description: PrCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Pr–Cr bond lengths are 3.43 Å. There are four shorter (3.08 Å) and eight longer (3.25 Å) Pr–Al bond lengths. Cr is bonded to two equivalent Pr, two equivalent Cr, and eight Al atoms to form distorted CrPr2Al8Cr2 cuboctahedra that share corners with eight equivalent AlPr2Al6Cr4 cuboctahedra, corners with ten equivalent CrPr2Al8Cr2 cuboctahedra, edges with four equivalent CrPr2Al8Cr2 cuboctahedra, edges with four equivalent AlPr2Al6Cr4 cuboctahedra, faces with six equivalent CrPr2Al8Cr2 cuboctahedra, and faces with eight equivalent AlPr2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.59 Å) and four longer (2.71 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.86 Å. In the second Al site, Al is bonded to two equivalent Pr, four equivalent Cr, and six Al atoms to form distorted AlPr2Al6Cr4 cuboctahedra that share corners with eight equivalent CrPr2Al8Cr2 cuboctahedra, corners with ten equivalent AlPr2Al6Cr4 cuboctahedra, edges with three equivalent AlPr2Al6Cr4 cuboctahedra, edges with four equivalent CrPr2Al8Cr2 cuboctahedra, faces with seven equivalent AlPr2Al6Cr4 cuboctahedra, and faces with eight equivalent CrPr2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1662592
title: Materials Data on VFeP by Materials Project

description: VFeP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of V–P bond distances ranging from 2.46–2.52 Å. Fe is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.24 Å. P is bonded in a 9-coordinate geometry to five equivalent V and four equivalent Fe atoms.