cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273763
title: Materials Data on SiNi2(P2O7)2 by Materials Project

description: Ni2Si(P2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ni–O bond distances ranging from 1.99–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. 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 three equivalent NiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. 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 one Ni2+ and one P5+ atom.
DOI: 10.17188/1273764
title: Materials Data on LuAlSi by Materials Project

description: LuAlSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 2-coordinate geometry to four equivalent Al and five equivalent Si atoms. All Lu–Al bond lengths are 3.13 Å. There are a spread of Lu–Si bond distances ranging from 2.86–2.99 Å. Al is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Si atoms. All Al–Si bond lengths are 2.64 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Al atoms.
DOI: 10.17188/1273765
title: Materials Data on NaFe2(MoO4)3 (SG: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: 10.17188/1273766
title: Materials Data on Ba(MnSb)2 by Materials Project

description: BaMn2Sb2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.66 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1273767
title: Materials Data on Pr3(AgSn)4 by Materials Project

description: Pr3Ag4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four Ag and four Sn atoms. There are two shorter (3.29 Å) and two longer (3.30 Å) Pr–Ag bond lengths. There are two shorter (3.28 Å) and two longer (3.42 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to eight Ag and four Sn atoms to form distorted face-sharing PrAg8Sn4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.44 Å) Pr–Ag bond lengths. There are two shorter (3.06 Å) and two longer (3.32 Å) Pr–Sn bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.93 Å) and two longer (3.07 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Pr and four Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Pr, four Ag, and one Sn atom. The Sn–Sn bond length is 2.81 Å.
DOI: 10.17188/1273768
title: Materials Data on Tm(CrSi)2 by Materials Project

description: TmCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 2.97 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1273769
title: Materials Data on Mg2Tl by Materials Project

description: Mg2Tl is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.11 Å) and four longer (3.19 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1273770
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of seven PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1273771
title: Materials Data on Yb4Mn2Sn5 by Materials Project

description: Yb4Mn2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to three equivalent Mn and eight Sn atoms. There are one shorter (3.23 Å) and two longer (3.47 Å) Yb–Mn bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.29–3.56 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to one Mn and seven Sn atoms. The Yb–Mn bond length is 3.48 Å. There are a spread of Yb–Sn bond distances ranging from 3.15–3.55 Å. Mn is bonded in a 4-coordinate geometry to four Yb and four Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.70–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Mn, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to five Yb, three equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the third Sn site, Sn is bonded to eight Yb and four Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.
DOI: 10.17188/1273772
title: Materials Data on GdMg2Ni9 by Materials Project

description: Mg2GdNi9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.80–2.85 Å. Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Gd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Gd, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiGd2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1273773
title: Materials Data on Nb3Se12I by Materials Project

description: (NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+, one Se1-, and two equivalent I1- atoms. There are one shorter (3.93 Å) and one longer (4.15 Å) Se–I bond lengths. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.41 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.
DOI: 10.17188/1273774
title: Materials Data on LaZn2 by Materials Project

description: LaZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of La–Zn bond distances ranging from 3.17–3.47 Å. Zn is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.87 Å.
DOI: 10.17188/1273775
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CdI2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273776
title: Materials Data on NiCN2 by Materials Project

description: NiCN2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent N3- atoms to form edge-sharing NiN6 octahedra. All Ni–N bond lengths are 2.11 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Ni2+ and one C4+ atom.
DOI: 10.17188/1273777
title: Materials Data on SbMoOF9 (SG:14) 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: 10.17188/1273778
title: Materials Data on Tl4Mo5O17 (SG: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: 10.17188/1273779
title: Materials Data on TeI4 by Materials Project

description: TeI4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two TeI4 clusters. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.28 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.27 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Te4+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1273780
title: Materials Data on Np(CuSi)2 by Materials Project

description: NpCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np6+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.03 Å. Cu1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np6+, four equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1273781
title: Materials Data on HfI4 by Materials Project

description: HfI4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hafnium iodide molecules. Hf4+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Hf–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1273782
title: Materials Data on TaV2 by Materials Project

description: TaV2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent V atoms. All Ta–Ta bond lengths are 3.09 Å. All Ta–V bond lengths are 2.95 Å. V is bonded to six equivalent Ta and six equivalent V atoms to form a mixture of corner, edge, and face-sharing VTa6V6 cuboctahedra. All V–V bond lengths are 2.52 Å.
DOI: 10.17188/1273783
title: Materials Data on Sr(Si3N4)2 by Materials Project

description: Sr(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.20 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Sr2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and three Si+2.67+ atoms.
DOI: 10.17188/1273784
title: Materials Data on ZnCl2 by Materials Project

description: ZnCl2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two ZnCl2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four equivalent Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. All Zn–Cl bond lengths are 2.31 Å. Cl1- is bonded in a water-like geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1273785
title: Materials Data on Yb5Bi3 by Materials Project

description: Yb5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.13–3.73 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.27–3.81 Å. In the third Yb site, Yb is bonded to five Bi atoms to form distorted edge-sharing YbBi5 square pyramids. There are one shorter (3.27 Å) and four longer (3.34 Å) Yb–Bi bond lengths. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.15–3.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1273787
title: Materials Data on Rb6U(Mo2O9)2 (SG:15) 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: 10.17188/1273788
title: Materials Data on Ni3B7BrO13 (SG:29) 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: 10.17188/1273789
title: Materials Data on LaN by Materials Project

description: LaN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- atoms to form corner-sharing LaN4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.46 Å) La–N bond lengths. N3- is bonded to four equivalent La3+ atoms to form corner-sharing NLa4 tetrahedra.
DOI: 10.17188/1273791
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273792
title: Materials Data on CaU(MoO4)4 (SG:13) 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: 10.17188/1273793
title: Materials Data on KC2IN2 by Materials Project

description: KC2N2I is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are two shorter (2.88 Å) and four longer (2.99 Å) K–N bond lengths. C3+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The C–N bond length is 1.18 Å. The C–I bond length is 2.28 Å. N3- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C3+ atom. I1- is bonded in a linear geometry to two equivalent C3+ atoms.
DOI: 10.17188/1273794
title: Materials Data on NiMoP8 by Materials Project

description: MoNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Mo6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.52 Å) and six longer (2.55 Å) Mo–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PMoP3 tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one Mo6+ and three equivalent P1- atoms to form distorted PMoP3 tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PMoP3 tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.
DOI: 10.17188/1273795
title: Materials Data on Li2MnP2O7 (SG:14) 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: 10.17188/1273796
title: Materials Data on Li3Ga7 by Materials Project

description: Li3Ga7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.88–3.02 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three equivalent Li and four Ga atoms. There are three shorter (2.59 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.79 Å.