cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674689
title: Materials Data on Sc7CoBr12 by Materials Project

description: Sc7CoBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing ScCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Sc–Co bond length is 2.42 Å. There are a spread of Sc–Br bond distances ranging from 2.71–3.04 Å. In the second Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.68 Å. Co is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1674690
title: Materials Data on LiMnF4 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: 10.17188/1674691
title: Materials Data on La(Ge3Pt)4 by Materials Project

description: LaPt4Ge12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La is bonded to twelve equivalent Ge atoms to form LaGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All La–Ge bond lengths are 3.38 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent LaGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.53 Å. Ge is bonded in a 2-coordinate geometry to one La, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.54 Å) and one longer (2.66 Å) Ge–Ge bond lengths.
DOI: 10.17188/1674693
title: Materials Data on Nd2Ge6Au by Materials Project

description: Nd2AuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.10–3.21 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to four equivalent Au and ten Ge atoms. All Nd–Au bond lengths are 3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.21–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.51–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Au, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.98 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. All Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Au, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Au, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms.
DOI: 10.17188/1674694
title: Materials Data on LiFeF4 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: 10.17188/1674695
title: Materials Data on USi3Ni2 by Materials Project

description: UNi2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (2.96 Å) and four longer (3.06 Å) U–Si bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. In the second Ni3+ site, Ni3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are four shorter (2.27 Å) and one longer (2.29 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to two equivalent U6+, two equivalent Ni3+, and five equivalent Si4- atoms. There are one shorter (2.34 Å) and four longer (2.75 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U6+ and five Ni3+ atoms.
DOI: 10.17188/1674696
title: Materials Data on TbAl3 by Materials Project

description: TbAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Al atoms to form TbAl12 cuboctahedra that share corners with twelve equivalent TbAl12 cuboctahedra, edges with twenty-four equivalent AlTb4Al8 cuboctahedra, faces with six equivalent TbAl12 cuboctahedra, and faces with twelve equivalent AlTb4Al8 cuboctahedra. All Tb–Al bond lengths are 3.02 Å. Al is bonded to four equivalent Tb and eight equivalent Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve equivalent AlTb4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb4Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with fourteen equivalent AlTb4Al8 cuboctahedra. All Al–Al bond lengths are 3.02 Å.
DOI: 10.17188/1674697
title: Materials Data on K3Pr(PO4)2 by Materials Project

description: K3Pr(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.39–2.57 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 PrO7 pentagonal bipyramids and an edgeedge with one PrO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Pr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1674698
title: Materials Data on ErIn2Sn by Materials Project

description: ErIn2Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to eight equivalent In and four equivalent Sn atoms to form ErIn8Sn4 cuboctahedra that share corners with twelve equivalent ErIn8Sn4 cuboctahedra, edges with eight equivalent SnEr4In8 cuboctahedra, edges with sixteen equivalent InEr4In4Sn4 cuboctahedra, faces with four equivalent SnEr4In8 cuboctahedra, faces with six equivalent ErIn8Sn4 cuboctahedra, and faces with eight equivalent InEr4In4Sn4 cuboctahedra. All Er–In bond lengths are 3.30 Å. All Er–Sn bond lengths are 3.25 Å. In is bonded to four equivalent Er, four equivalent In, and four equivalent Sn atoms to form InEr4In4Sn4 cuboctahedra that share corners with twelve equivalent InEr4In4Sn4 cuboctahedra, edges with eight equivalent ErIn8Sn4 cuboctahedra, edges with eight equivalent InEr4In4Sn4 cuboctahedra, edges with eight equivalent SnEr4In8 cuboctahedra, faces with four equivalent ErIn8Sn4 cuboctahedra, faces with four equivalent SnEr4In8 cuboctahedra, and faces with ten equivalent InEr4In4Sn4 cuboctahedra. All In–In bond lengths are 3.25 Å. All In–Sn bond lengths are 3.30 Å. Sn is bonded to four equivalent Er and eight equivalent In atoms to form SnEr4In8 cuboctahedra that share corners with twelve equivalent SnEr4In8 cuboctahedra, edges with eight equivalent ErIn8Sn4 cuboctahedra, edges with sixteen equivalent InEr4In4Sn4 cuboctahedra, faces with four equivalent ErIn8Sn4 cuboctahedra, faces with six equivalent SnEr4In8 cuboctahedra, and faces with eight equivalent InEr4In4Sn4 cuboctahedra.
DOI: 10.17188/1674699
title: Materials Data on V12O29 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: 10.17188/1674700
title: Materials Data on CuS2(NO7)2 by Materials Project

description: Cu(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Cu(NO4)2 clusters. In each Cu(NO4)2 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.28 Å) Cu–O bond lengths. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one N atom.
DOI: 10.17188/1674701
title: Materials Data on Li7ReN4 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: 10.17188/1674702
title: Materials Data on Ba6Al2Rh4O15 by Materials Project

description: Ba6Rh4Al2O15 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.03 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with three equivalent RhO6 octahedra and an edgeedge with one RhO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.02 Å) and one longer (2.40 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent RhO5 square pyramids and corners with three equivalent AlO4 tetrahedra. There are a spread of Rh–O bond distances ranging from 1.98–2.46 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent RhO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Rh3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Rh3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Rh3+ atoms to form distorted corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 11–61°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Rh3+, and one Al3+ atom.
DOI: 10.17188/1674703
title: Materials Data on BaMgAl3P2(HO7)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: 10.17188/1674705
title: Materials Data on Mg2Cu2H2CO9 by Materials Project

description: Mg2Cu2CH2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to five O atoms to form distorted edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.10 Å. Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.90 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Cu, and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one C and two equivalent H atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Cu atom.
DOI: 10.17188/1674706
title: Materials Data on Mg6VCO8 by Materials Project

description: Mg6VCO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.27 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.32 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.09 Å) V–O bond lengths. C2+ is bonded in a square co-planar geometry to four O2- atoms. All C–O bond lengths are 2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and one V2+ atom to form OMg4V square pyramids that share corners with four OMg4C2 octahedra, corners with five equivalent OMg4V square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 82°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg4V2 octahedra, and edges with four equivalent OMg4V square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent V2+ atoms to form OMg4V2 octahedra that share corners with six OMg4V2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4V square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six OMg4V2 octahedra, corners with four equivalent OMg4V square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six OMg4V2 octahedra, corners with four equivalent OMg4V square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.14 Å.
DOI: 10.17188/1674707
title: Materials Data on MnAl(WO4)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: 10.17188/1674708
title: Materials Data on La3TiAlS7 by Materials Project

description: La3TiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.26 Å. Ti2+ is bonded to six equivalent S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Ti–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ti2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1674710
title: Materials Data on DyReB4 by Materials Project

description: DyReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.67–2.81 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.39 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 Dy3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.82–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Dy3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.78 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 Dy3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 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 Dy3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1674711
title: Materials Data on Ba3Th by Materials Project

description: Ba3Th is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Th atoms to form distorted BaBa8Th4 cuboctahedra that share corners with twelve equivalent BaBa8Th4 cuboctahedra, edges with eight equivalent ThBa12 cuboctahedra, edges with sixteen equivalent BaBa8Th4 cuboctahedra, faces with four equivalent ThBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Th4 cuboctahedra. All Ba–Ba bond lengths are 4.09 Å. All Ba–Th bond lengths are 4.09 Å. Th is bonded to twelve equivalent Ba atoms to form ThBa12 cuboctahedra that share corners with twelve equivalent ThBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Th4 cuboctahedra, faces with six equivalent ThBa12 cuboctahedra, and faces with twelve equivalent BaBa8Th4 cuboctahedra.
DOI: 10.17188/1674712
title: Materials Data on Mg2NiH4 by Materials Project

description: Mg2NiH4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.16–2.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.53 Å) and two longer (1.54 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a square co-planar geometry to four H atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge and corner-sharing HMg4Ni square pyramids. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent Mg and one Ni atom. In the third H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids. In the fourth H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ni square pyramids.
DOI: 10.17188/1674713
title: Materials Data on K2AgAuF6 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