cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680467
title: Materials Data on CsSbN2 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: 10.17188/1680469
title: Materials Data on Ni(SbO2)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: 10.17188/1680470
title: Materials Data on CaTi2FeO6 by Materials Project

description: CaFeTi2O6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent O2- atoms to form distorted FeO4 tetrahedra that share corners with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 73°. All Fe–O bond lengths are 2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, two equivalent Ti4+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Fe2+ atom.
DOI: 10.17188/1680471
title: Materials Data on LiFeNiO4 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: 10.17188/1680472
title: Materials Data on DyClO2 by Materials Project

description: DyO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two shorter (2.78 Å) and one longer (2.95 Å) Dy–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Dy and two equivalent O atoms. Both O–O bond lengths are 1.89 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms.
DOI: 10.17188/1680473
title: Materials Data on MgZnCo by Materials Project

description: MgZnCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, six equivalent Co, and six equivalent Zn atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are two shorter (2.87 Å) and four longer (2.95 Å) Mg–Co bond lengths. There are four shorter (2.91 Å) and two longer (2.96 Å) Mg–Zn bond lengths. Co is bonded to six equivalent Mg, two equivalent Co, and four equivalent Zn atoms to form CoMg6Zn4Co2 cuboctahedra that share corners with eight equivalent ZnMg6Zn2Co4 cuboctahedra, corners with ten equivalent CoMg6Zn4Co2 cuboctahedra, edges with six equivalent CoMg6Zn4Co2 cuboctahedra, faces with six equivalent CoMg6Zn4Co2 cuboctahedra, and faces with twelve equivalent ZnMg6Zn2Co4 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. All Co–Zn bond lengths are 2.49 Å. Zn is bonded to six equivalent Mg, four equivalent Co, and two equivalent Zn atoms to form ZnMg6Zn2Co4 cuboctahedra that share corners with eight equivalent CoMg6Zn4Co2 cuboctahedra, corners with ten equivalent ZnMg6Zn2Co4 cuboctahedra, edges with six equivalent ZnMg6Zn2Co4 cuboctahedra, faces with six equivalent ZnMg6Zn2Co4 cuboctahedra, and faces with twelve equivalent CoMg6Zn4Co2 cuboctahedra. Both Zn–Zn bond lengths are 2.51 Å.
DOI: 10.17188/1680475
title: Materials Data on La2CuGe6 by Materials Project

description: La2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.36 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All La–Cu bond lengths are 3.23 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.42–2.45 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.97 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. All Ge–Ge bond lengths are 2.97 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six La, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent La and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and five Ge atoms.
DOI: 10.17188/1680476
title: Materials Data on CsFe3P3O14 by Materials Project

description: CsFe3P3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1680478
title: Materials Data on La8Sb2Se15 by Materials Project

description: La8Sb2Se15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.91–3.27 Å. In the second La3+ site, La3+ is bonded to seven Se2- atoms to form a mixture of distorted corner, edge, and face-sharing LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.91–3.20 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.09–3.47 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.17 Å. Sb3+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.30 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded to five La3+ and one Sb3+ atom to form distorted SeLa5Sb octahedra that share corners with two equivalent SeLa5Sb octahedra, corners with two equivalent SeLa4 tetrahedra, corners with two SeLa4Sb trigonal bipyramids, edges with two SeLa4Sb trigonal bipyramids, and faces with two SeLa4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth Se2- site, Se2- is bonded to four La3+ atoms to form distorted SeLa4 tetrahedra that share corners with four equivalent SeLa5Sb octahedra and edges with four SeLa4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded to four La3+ and one Sb3+ atom to form distorted SeLa4Sb trigonal bipyramids that share a cornercorner with one SeLa5Sb octahedra, corners with three equivalent SeLa5 trigonal bipyramids, an edgeedge with one SeLa5Sb octahedra, an edgeedge with one SeLa4 tetrahedra, an edgeedge with one SeLa5 trigonal bipyramid, and a faceface with one SeLa5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth Se2- site, Se2- is bonded to five La3+ atoms to form SeLa5 trigonal bipyramids that share a cornercorner with one SeLa5Sb octahedra, corners with five SeLa4Sb trigonal bipyramids, an edgeedge with one SeLa5Sb octahedra, an edgeedge with one SeLa4 tetrahedra, an edgeedge with one SeLa4Sb trigonal bipyramid, and a faceface with one SeLa5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1680479
title: Materials Data on K2PbO6 by Materials Project

description: K2PbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. Pb is bonded in an octahedral geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.00–2.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a 4-coordinate geometry to three K and one Pb atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one Pb atom.
DOI: 10.17188/1680480
title: Materials Data on CaLa3Mn4O12 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: 10.17188/1680481
title: Materials Data on BeSiTc2 by Materials Project

description: BeTc2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTc2Si ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Be–Tc bond lengths are 2.31 Å. Tc3- is bonded in a linear geometry to one Be2+ and one Si4+ atom. The Tc–Si bond length is 2.27 Å. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1680482
title: Materials Data on SmY(CoNi)2 by Materials Project

description: SmY(CoNi)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Co, and six equivalent Ni atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Sm–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.02 Å) Sm–Co bond lengths. There are four shorter (2.96 Å) and two longer (3.05 Å) Sm–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four equivalent Sm, six equivalent Co, and six equivalent Ni atoms. All Y–Co bond lengths are 3.01 Å. There are four shorter (2.96 Å) and two longer (3.06 Å) Y–Ni bond lengths. Co is bonded to three equivalent Sm, three equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoSm3Y3Co2Ni4 cuboctahedra that share corners with eight equivalent NiSm3Y3Co4Ni2 cuboctahedra, corners with ten equivalent CoSm3Y3Co2Ni4 cuboctahedra, edges with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, faces with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, and faces with twelve equivalent NiSm3Y3Co4Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.57 Å. Ni is bonded to three equivalent Sm, three equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiSm3Y3Co4Ni2 cuboctahedra that share corners with eight equivalent CoSm3Y3Co2Ni4 cuboctahedra, corners with ten equivalent NiSm3Y3Co4Ni2 cuboctahedra, edges with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, faces with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, and faces with twelve equivalent CoSm3Y3Co2Ni4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Ni–Ni bond lengths.
DOI: 10.17188/1680483
title: Materials Data on SiO2 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: 10.17188/1680484
title: Materials Data on Li2AlHgF6 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: 10.17188/1680485
title: Materials Data on Cs2MgSn3Se8 by Materials Project

description: Cs2MgSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.81–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.60–2.63 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MgSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.62 Å) Sn–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Mg2+, and one Sn4+ atom.
DOI: 10.17188/1680486
title: Materials Data on CaSn3S7 by Materials Project

description: CaSn3S7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.33–2.61 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.33 Å) and four longer (2.65 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra.
DOI: 10.17188/1680488
title: Materials Data on MoH18C5(NO)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: 10.17188/1680489
title: Materials Data on Gd3I by Materials Project

description: Gd3I is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Gd–I bond lengths are 3.51 Å. I is bonded to twelve equivalent Gd atoms to form a mixture of face and corner-sharing IGd12 cuboctahedra.
DOI: 10.17188/1680490
title: Materials Data on MgUS2O21 by Materials Project

description: MgUS2O21 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two MgUS2O21 ribbons oriented in the (-1, 0, 1) direction. Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. U is bonded in a 5-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.93 Å. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S and one O atom.
DOI: 10.17188/1680491
title: Materials Data on Li4V2(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: 10.17188/1680492
title: Materials Data on Hf6Al2Fe by Materials Project

description: Hf6FeAl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Al atoms. The Hf–Fe bond length is 3.11 Å. All Hf–Al bond lengths are 2.91 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Al atoms. Both Hf–Fe bond lengths are 2.55 Å. Both Hf–Al bond lengths are 3.00 Å. Fe is bonded in a 6-coordinate geometry to nine Hf atoms. Al is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1680493
title: Materials Data on RbN by Materials Project

description: RbN is Halite, Rock Salt-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing RbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Rb–N bond distances ranging from 3.00–3.14 Å. N1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing NRb6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.