cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315885
title: Materials Data on MgZr3 by Materials Project

description: MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with six equivalent MgZr12 cuboctahedra, corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eighteen equivalent ZrMg4Zr8 cuboctahedra, faces with eight equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with fourteen equivalent ZrMg4Zr8 cuboctahedra, edges with six equivalent MgZr12 cuboctahedra, edges with twelve equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with sixteen equivalent ZrMg4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.15–3.21 Å.
DOI: 10.17188/1315886
title: Materials Data on Mg3Al by Materials Project

description: AlMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Al bond lengths are 3.09 Å. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with twelve equivalent AlMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Al4 cuboctahedra, faces with six equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.
DOI: 10.17188/1315887
title: Materials Data on Mg3Br by Materials Project

description: (Mg)2MgBr crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mg sheets oriented in the (0, 0, 1) direction and two MgBr sheets oriented in the (0, 0, 1) direction. In each Mg sheet, Mg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 3.08 Å. In each MgBr sheet, Mg is bonded in a square co-planar geometry to four equivalent Br atoms. All Mg–Br bond lengths are 3.08 Å. Br is bonded in a square co-planar geometry to four equivalent Mg atoms.
DOI: 10.17188/1315888
title: Materials Data on Mg3Cd by Materials Project

description: Mg3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Cd atoms to form MgMg8Cd4 cuboctahedra that share corners with twelve equivalent MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg12 cuboctahedra, edges with sixteen equivalent MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Cd4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to twelve equivalent Mg atoms to form CdMg12 cuboctahedra that share corners with twelve equivalent CdMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg12 cuboctahedra, and faces with twelve equivalent MgMg8Cd4 cuboctahedra.
DOI: 10.17188/1315889
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with ten CdMg8 cuboctahedra, corners with twelve MgMg4Cd8 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with eight MgMg4Cd8 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with twelve MgMg4Cd8 cuboctahedra, corners with twelve CdMg8 cuboctahedra, edges with three equivalent MgMg4Cd8 cuboctahedra, edges with nine CdMg8Cd4 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are four shorter (3.08 Å) and two longer (3.11 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to four Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with sixteen CdMg8Cd4 cuboctahedra, edges with eight equivalent MgMg4Cd8 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, faces with two equivalent CdMg8Cd4 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.15 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg atoms to form distorted CdMg8 cuboctahedra that share corners with eight CdMg8 cuboctahedra, corners with eighteen MgMg4Cd8 cuboctahedra, edges with six MgMg4Cd8 cuboctahedra, edges with ten CdMg8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. In the second Cd site, Cd is bonded to six Mg and two equivalent Cd atoms to form distorted CdMg6Cd2 cuboctahedra that share corners with twelve CdMg6Cd2 cuboctahedra, corners with fourteen MgMg4Cd8 cuboctahedra, edges with seven CdMg8 cuboctahedra, edges with nine MgMg4Cd8 cuboctahedra, faces with two equivalent MgMg6Cd6 cuboctahedra, and faces with six CdMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with eighteen CdMg8Cd4 cuboctahedra, edges with five CdMg8 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, faces with eight CdMg8 cuboctahedra, and faces with twelve MgMg4Cd8 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.
DOI: 10.17188/1315890
title: Materials Data on MgB7 by Materials Project

description: MgB7 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Mg–B bond distances ranging from 2.18–2.45 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Mg–B bond distances ranging from 2.34–2.85 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Mg and three B atoms. There is two shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to two Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Mg and six B atoms. There is two shorter (1.79 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and two longer (1.81 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Mg and six B atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) B–B bond length.
DOI: 10.17188/1315891
title: Materials Data on Mg3Co by Materials Project

description: Mg3Co is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and four equivalent Co atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Co4 tetrahedra. All Mg–Mg bond lengths are 2.82 Å. All Mg–Co bond lengths are 2.82 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Co atoms. All Mg–Co bond lengths are 3.25 Å. Co is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1315892
title: Materials Data on Mg3Cr by Materials Project

description: Mg3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Cr atoms to form MgMg8Cr4 cuboctahedra that share corners with four equivalent MgMg8Cr4 cuboctahedra, corners with eight equivalent CrMg12 cuboctahedra, edges with twenty-four MgMg8Cr4 cuboctahedra, faces with six equivalent CrMg12 cuboctahedra, and faces with twelve MgMg8Cr4 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Cr bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form MgMg8Cr4 cuboctahedra that share corners with twelve equivalent MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg12 cuboctahedra, edges with sixteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg8Cr4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Cr bond lengths are 3.08 Å. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with eight equivalent MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg12 cuboctahedra, edges with sixteen equivalent MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg8Cr4 cuboctahedra.
DOI: 10.17188/1315893
title: Materials Data on Na(BH)6 by Materials Project

description: Na(BH)5BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and two Na(BH)5 clusters. In each Na(BH)5 cluster, Na is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.54 Å. There are five inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are five inequivalent H sites. In the first H site, H is bonded in a water-like geometry to one Na and one B atom. In the second H site, H is bonded in a water-like geometry to one Na and one B atom. In the third H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the fifth H site, H is bonded in a water-like geometry to one Na and one B atom.
DOI: 10.17188/1315894
title: Materials Data on Mg3Cu by Materials Project

description: MgMg2Cu crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two MgMg2Cu sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.68 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.83 Å) and two longer (2.98 Å) Mg–Cu bond lengths. Cu is bonded in a distorted body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1315895
title: Materials Data on Mg3Ga by Materials Project

description: Mg3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with four equivalent MgMg8Ga4 cuboctahedra, corners with eight equivalent GaMg12 cuboctahedra, edges with twenty-four MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg12 cuboctahedra, and faces with twelve MgMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Ga bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with twelve equivalent MgMg8Ga4 cuboctahedra, edges with eight equivalent GaMg12 cuboctahedra, edges with sixteen MgMg8Ga4 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Ga bond lengths are 3.09 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with eight equivalent MgMg8Ga4 cuboctahedra, edges with eight equivalent GaMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ga4 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra.
DOI: 10.17188/1315896
title: Materials Data on Mg3Hg by Materials Project

description: Mg3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Hg atoms to form distorted MgMg8Hg4 cuboctahedra that share corners with twelve equivalent MgMg8Hg4 cuboctahedra, edges with eight equivalent HgMg12 cuboctahedra, edges with sixteen equivalent MgMg8Hg4 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Hg4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Hg bond lengths are 3.12 Å. Hg is bonded to twelve equivalent Mg atoms to form HgMg12 cuboctahedra that share corners with twelve equivalent HgMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Hg4 cuboctahedra, faces with six equivalent HgMg12 cuboctahedra, and faces with twelve equivalent MgMg8Hg4 cuboctahedra.
DOI: 10.17188/1315897
title: Materials Data on Mg3In by Materials Project

description: Mg3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent In atoms to form MgMg8In4 cuboctahedra that share corners with four equivalent MgMg8In4 cuboctahedra, corners with eight equivalent InMg12 cuboctahedra, edges with twenty-four MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–In bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with eight equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra.
DOI: 10.17188/1315898
title: Materials Data on Na2P3HO9 by Materials Project

description: Na2P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom.
DOI: 10.17188/1315899
title: Materials Data on Mg3Mo by Materials Project

description: Mg3Mo is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Mo atoms. All Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing MoMg12 cuboctahedra.
DOI: 10.17188/1315900
title: Materials Data on MgNi by Materials Project

description: MgNi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six equivalent Ni atoms. All Mg–Mg bond lengths are 2.94 Å. All Mg–Ni bond lengths are 2.48 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine equivalent Ni atoms. There are one shorter (2.89 Å) and three longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.88–2.96 Å. Ni is bonded to eight Mg and four equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiMg8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1315901
title: Materials Data on Mg3Np by Materials Project

description: Mg3Np is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. All Mg–Mg bond lengths are 3.17 Å. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four Mg and four Np atoms. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Np bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six Np atoms. There are two shorter (3.66 Å) and four longer (3.67 Å) Mg–Np bond lengths. There are two inequivalent Np sites. In the first Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. In the second Np site, Np is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1315902
title: Materials Data on Mg3Os by Materials Project

description: Mg3Os is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Os atoms to form MgMg8Os4 cuboctahedra that share corners with four equivalent MgMg8Os4 cuboctahedra, corners with eight equivalent OsMg12 cuboctahedra, edges with eight equivalent MgMg8Os4 cuboctahedra, faces with four equivalent MgMg8Os4 cuboctahedra, and faces with six equivalent OsMg12 cuboctahedra. All Mg–Mg bond lengths are 2.86 Å. All Mg–Os bond lengths are 2.99 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent Os atoms. All Mg–Os bond lengths are 2.86 Å. Os is bonded to twelve Mg atoms to form OsMg12 cuboctahedra that share corners with four equivalent OsMg12 cuboctahedra, corners with eight equivalent MgMg8Os4 cuboctahedra, edges with eight equivalent OsMg12 cuboctahedra, faces with four equivalent OsMg12 cuboctahedra, and faces with six equivalent MgMg8Os4 cuboctahedra.
DOI: 10.17188/1315903
title: Materials Data on Mg3Pa by Materials Project

description: Mg3Pa is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pa atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Pa bond lengths are 3.15 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Pa atoms. All Mg–Pa bond lengths are 3.63 Å. Pa is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1315904
title: Materials Data on MgP by Materials Project

description: MgP crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Mg–P bond distances ranging from 2.60–2.86 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Mg–P bond distances ranging from 2.58–2.87 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Mg2+ and one P2- atom. The P–P bond length is 2.21 Å. In the second P2- site, P2- is bonded to six Mg2+ atoms to form distorted corner-sharing PMg6 pentagonal pyramids.