cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689360
title: Materials Data on Cu(RhO2)2 by Materials Project

description: CuRh2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. All Cu–O bond lengths are 2.03 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh+3.50+ and one Cu1+ atom.
DOI: 10.17188/1689361
title: Materials Data on FeP2O7 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: 10.17188/1689362
title: Materials Data on KLu(SO5)2 by Materials Project

description: KLu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.30 Å. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 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 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Lu, and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one Lu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Lu atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Lu, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Lu, and one S atom.
DOI: 10.17188/1689363
title: Materials Data on BaSr3Mn3O10 by Materials Project

description: BaSr3Mn3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.98 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.16 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.79–2.14 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.82–2.18 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three Sr2+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two Sr2+, and two Mn4+ atoms to form distorted corner-sharing OBa2Sr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two Mn4+ atoms.
DOI: 10.17188/1689365
title: Materials Data on NaNd3GeS7 by Materials Project

description: NaNd3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.75 Å) and three longer (2.77 Å) Na–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.21 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Nd3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ge4+ atom.
DOI: 10.17188/1689366
title: Materials Data on Ca6Si6O19 by Materials Project

description: (CaSiO3)12O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one CaSiO3 framework. In the CaSiO3 framework, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.39 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the eighth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms.
DOI: 10.17188/1689367
title: Materials Data on Zn3Si3(NiO6)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: 10.17188/1689368
title: Materials Data on Nd2ZrSe5 by Materials Project

description: Nd2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.17 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr trigonal bipyramids that share corners with five equivalent SeNd4Zr square pyramids, corners with five SeNd4Zr trigonal bipyramids, corners with four equivalent SeNd2Zr2 trigonal pyramids, edges with two equivalent SeNd4Zr square pyramids, edges with four equivalent SeNd4Zr trigonal bipyramids, and edges with four equivalent SeNd2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr trigonal bipyramids that share corners with four equivalent SeNd4Zr square pyramids, corners with five SeNd4Zr trigonal bipyramids, corners with four equivalent SeNd2Zr2 trigonal pyramids, an edgeedge with one SeNd4Zr square pyramid, edges with four equivalent SeNd4Zr trigonal bipyramids, edges with four equivalent SeNd2Zr2 trigonal pyramids, and a faceface with one SeNd4Zr square pyramid. In the third Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr square pyramids that share corners with nine SeNd4Zr trigonal bipyramids, corners with eight equivalent SeNd2Zr2 trigonal pyramids, edges with two equivalent SeNd4Zr square pyramids, edges with three SeNd4Zr trigonal bipyramids, edges with two equivalent SeNd2Zr2 trigonal pyramids, and a faceface with one SeNd4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form distorted SeNd2Zr2 trigonal pyramids that share corners with four equivalent SeNd4Zr square pyramids, corners with four SeNd4Zr trigonal bipyramids, corners with six equivalent SeNd2Zr2 trigonal pyramids, an edgeedge with one SeNd4Zr square pyramid, edges with four SeNd4Zr trigonal bipyramids, and an edgeedge with one SeNd2Zr2 trigonal pyramid.
DOI: 10.17188/1689369
title: Materials Data on NaCaAsO4 by Materials Project

description: CaNaAsO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ca2+, and one As5+ atom.
DOI: 10.17188/1689370
title: Materials Data on LiCoN 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: 10.17188/1689371
title: Materials Data on TaNb(Cu3S4)2 by Materials Project

description: TaNb(Cu3S4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with six CuS4 tetrahedra. All Ta–S bond lengths are 2.31 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six CuS4 tetrahedra. All Nb–S bond lengths are 2.32 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra, an edgeedge with one TaS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ta5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing STaCu3 tetrahedra. In the second S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with six STaCu3 tetrahedra and edges with three equivalent SNbCu3 tetrahedra.
DOI: 10.17188/1689372
title: Materials Data on U2AsP by Materials Project

description: U2AsP is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to four equivalent As3- and two equivalent P3- atoms to form a mixture of edge and corner-sharing UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.84 Å. Both U–P bond lengths are 2.84 Å. In the second U3+ site, U3+ is bonded to two equivalent As3- and four equivalent P3- atoms to form UAs2P4 octahedra that share corners with six equivalent UAs2P4 octahedra and edges with twelve UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.84 Å. All U–P bond lengths are 2.84 Å. As3- is bonded to six U3+ atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. P3- is bonded to six U3+ atoms to form PU6 octahedra that share corners with six equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689373
title: Materials Data on NdGaSb2 by Materials Project

description: NdGaSb2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.28 Å) and four longer (3.35 Å) Nd–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded to four equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SbNd4Ga2 pentagonal pyramids.
DOI: 10.17188/1689374
title: Materials Data on Li2Si4Ni5O14 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: 10.17188/1689375
title: Materials Data on YbCuSe2 by Materials Project

description: YbCuSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra, edges with six equivalent YbSe6 octahedra, and faces with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Yb–Se bond lengths are 2.91 Å. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with twelve equivalent YbSe6 octahedra, edges with six equivalent CuSe6 octahedra, and faces with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cu–Se bond lengths are 2.63 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Yb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1689377
title: Materials Data on Y12(MnC3)5 by Materials Project

description: Y12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Y–C bond lengths are 2.53 Å. In the second Y3+ site, Y3+ is bonded to five C+3.07- atoms to form distorted YC5 square pyramids that share corners with three equivalent YC5 square pyramids, edges with four equivalent YC8 hexagonal bipyramids, and an edgeedge with one YC5 square pyramid. There are a spread of Y–C bond distances ranging from 2.40–2.57 Å. In the third Y3+ site, Y3+ is bonded to eight C+3.07- atoms to form distorted YC8 hexagonal bipyramids that share corners with four equivalent YC8 hexagonal bipyramids, edges with two equivalent YC8 hexagonal bipyramids, and edges with eight equivalent YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.54–2.77 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Y3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Y3+ and two equivalent Mn2+ atoms to form CY4Mn2 octahedra that share corners with four equivalent CY4Mn2 octahedra and edges with four equivalent CY5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–34°. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Y3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Y3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing CY5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–41°.
DOI: 10.17188/1689378
title: Materials Data on Fe2P3O13 by Materials Project

description: Fe2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one P and one O atom. The O–O bond length is 1.36 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Fe and one O atom.
DOI: 10.17188/1689379
title: Materials Data on MgGaAu2 by Materials Project

description: MgAu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgAu2Ga ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.60 Å. Au is bonded in a linear geometry to one Mg and one Ga atom. The Au–Ga bond length is 2.49 Å. Ga is bonded in a linear geometry to two equivalent Au atoms.