cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682693
title: Materials Data on SrCrO2 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: 10.17188/1682695
title: Materials Data on Li2Mn7F18 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: 10.17188/1682696
title: Materials Data on SrU2I2O13 by Materials Project

description: SrU2O13I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.71 Å. There are two inequivalent U sites. In the first U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.85–2.54 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two U and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to three U atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr and two I atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1682697
title: Materials Data on PdN by Materials Project

description: PdN is Boron Nitride structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. There is two shorter (1.92 Å) and one longer (2.02 Å) Pd–N bond length. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.
DOI: 10.17188/1682698
title: Materials Data on K2ScP2Se7 by Materials Project

description: K2ScP2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.97 Å. Sc2+ is bonded to six Se2- atoms to form ScSe6 octahedra that share an edgeedge with one ScSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent ScSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Sc2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Sc2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sc2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sc2+, and one P5+ atom.
DOI: 10.17188/1682699
title: Materials Data on Ba5Cr3ClO12 by Materials Project

description: Ba5Cr3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.75–3.17 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one Cl1- atom to form distorted BaClO6 pentagonal bipyramids that share corners with six equivalent BaClO6 pentagonal bipyramids, corners with four equivalent CrO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.09 Å. The Ba–Cl bond length is 2.94 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BaClO6 pentagonal bipyramids and an edgeedge with one BaClO6 pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.75 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Cr5+ atom to form distorted edge-sharing OBa3Cr tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr5+ atom. Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1682700
title: Materials Data on Gd3Y by Materials Project

description: Gd3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Y atoms to form GdGd8Y4 cuboctahedra that share corners with twelve equivalent GdGd8Y4 cuboctahedra, edges with eight equivalent YGd12 cuboctahedra, edges with sixteen equivalent GdGd8Y4 cuboctahedra, faces with four equivalent YGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Y4 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å. All Gd–Y bond lengths are 3.57 Å. Y is bonded to twelve equivalent Gd atoms to form YGd12 cuboctahedra that share corners with twelve equivalent YGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Y4 cuboctahedra, faces with six equivalent YGd12 cuboctahedra, and faces with twelve equivalent GdGd8Y4 cuboctahedra.
DOI: 10.17188/1682701
title: Materials Data on NpP2H2CO8 by Materials Project

description: NpCP2H2O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Np6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.62 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom.
DOI: 10.17188/1682703
title: Materials Data on Li9Mn7Cr12O48 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: 10.17188/1682704
title: Materials Data on LiFe2(BO3)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: 10.17188/1682705
title: Materials Data on Sm(SiIr)2 by Materials Project

description: SmIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Sm–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.45 Å. In the second Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.40 Å) and four longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ir3+ atoms.
DOI: 10.17188/1682706
title: Materials Data on PuB4Mo by Materials Project

description: PuMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.68–2.81 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.36–2.40 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 Pu3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Pu3+, two equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.77 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 Pu3+, four equivalent Mo3+, and three B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Mo3+, and three B+1.50- atoms.
DOI: 10.17188/1682707
title: Materials Data on TmGeO3 by Materials Project

description: TmGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent O2- atoms to form TmO12 cuboctahedra that share corners with twelve equivalent TmO12 cuboctahedra, faces with six equivalent TmO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Tm–O bond lengths are 2.75 Å. Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Ge3+ atoms.
DOI: 10.17188/1682709
title: Materials Data on GaBiN2 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: 10.17188/1682711
title: Materials Data on Dy5Pt4 by Materials Project

description: Dy5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to six Pt atoms to form a mixture of distorted edge, face, and corner-sharing DyPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Dy–Pt bond distances ranging from 2.90–3.04 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.94–3.63 Å. In the third Dy site, Dy is bonded to six Pt atoms to form a mixture of face and corner-sharing DyPt6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Dy–Pt bond distances ranging from 2.83–3.10 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Dy and one Pt atom. The Pt–Pt bond length is 2.80 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Dy atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Dy and one Pt atom.
DOI: 10.17188/1682713
title: Materials Data on SrLaCoO4 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: 10.17188/1682714
title: Materials Data on Eu2BBrN2 by Materials Project

description: Eu2BN2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Br1- atoms. All Eu–N bond lengths are 2.48 Å. All Eu–Br bond lengths are 3.27 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to three equivalent Eu2+ and one B3+ atom to form NEu3B tetrahedra that share corners with three equivalent BrEu6 octahedra, corners with seven equivalent NEu3B tetrahedra, and edges with three equivalent BrEu6 octahedra. The corner-sharing octahedral tilt angles are 25°. Br1- is bonded to six equivalent Eu2+ atoms to form distorted BrEu6 octahedra that share corners with six equivalent NEu3B tetrahedra, edges with six equivalent BrEu6 octahedra, and edges with six equivalent NEu3B tetrahedra.
DOI: 10.17188/1682715
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.89 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms.
DOI: 10.17188/1682717
title: Materials Data on SrMg5 by Materials Project

description: SrMg5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, corners with twelve equivalent MgSr3Mg9 cuboctahedra, edges with six equivalent SrMg12 cuboctahedra, edges with twelve equivalent MgSr2Mg10 cuboctahedra, and faces with twenty MgSr2Mg10 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.48 Å) Sr–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with eighteen equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with fourteen MgSr2Mg10 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with sixteen MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.48 Å. In the second Mg site, Mg is bonded to three equivalent Sr and nine Mg atoms to form distorted MgSr3Mg9 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, corners with twelve equivalent MgSr3Mg9 cuboctahedra, edges with eighteen MgSr2Mg10 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with sixteen MgSr2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å.
DOI: 10.17188/1682718
title: Materials Data on V2Zn3TeO10 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: 10.17188/1682719
title: Materials Data on Rb6InP3S14 by Materials Project

description: Rb6InP3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.58–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.69 Å. In3+ is bonded to six S+1.71- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share an edgeedge with one InS6 octahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the second S+1.71- site, S+1.71- is bonded in a 6-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one S+1.71- atom. The S–S bond length is 2.06 Å. In the fourth S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to three Rb1+, one P5+, and one S+1.71- atom. In the fifth S+1.71- site, S+1.71- is bonded in a 2-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.
DOI: 10.17188/1682720
title: Materials Data on Mg2As by Materials Project

description: Mg2As crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing MgAs4 trigonal pyramids. There are two shorter (2.69 Å) and two longer (2.88 Å) Mg–As bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent As atoms. All Mg–As bond lengths are 2.92 Å. As is bonded in a 8-coordinate geometry to eight Mg atoms.