cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690993
title: Materials Data on Ca3CoO6 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: 10.17188/1690994
title: Materials Data on Cr22MoC6 by Materials Project

description: MoCr22C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Mo–Cr bond lengths are 2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.42 Å. In the second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.10 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Mo and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1690995
title: Materials Data on LaGd3 by Materials Project

description: Gd3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.62–3.71 Å. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with six equivalent LaGd12 cuboctahedra, corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eighteen GdLa4Gd8 cuboctahedra, faces with eight equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra.
DOI: 10.17188/1690996
title: Materials Data on Ti8Ni3(B4Ru9)2 by Materials Project

description: Ti8Ni3(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.76–2.93 Å. There are a spread of Ti–B bond distances ranging from 2.60–2.90 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.72 Å) and two longer (2.82 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 3.00 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.46 Å) and two longer (2.98 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.
DOI: 10.17188/1690997
title: Materials Data on Ca3Zn by Materials Project

description: Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.
DOI: 10.17188/1690998
title: Materials Data on Li3Fe2P4HO14 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: 10.17188/1690999
title: Materials Data on Er6Mn(GeS7)2 by Materials Project

description: Er6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.15 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.04 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.60 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.17 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.18 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom.
DOI: 10.17188/1691000
title: Materials Data on Sr4LaMn5O13 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: 10.17188/1691001
title: Materials Data on K2AgSbF6 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: 10.17188/1691002
title: Materials Data on Na2CoH8(SO6)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: 10.17188/1691003
title: Materials Data on Zn5FeN4 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: 10.17188/1691004
title: Materials Data on NaNiPO4 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: 10.17188/1691005
title: Materials Data on LiVP2O7 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: 10.17188/1691006
title: Materials Data on Li3Cr2P5O18 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: 10.17188/1691007
title: Materials Data on Sm2Ge5Pd3 by Materials Project

description: Sm2Pd3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Pd and ten Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.21–3.56 Å. There are a spread of Sm–Ge bond distances ranging from 3.08–3.38 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.58 Å) and two longer (2.74 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.43–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Pd, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Pd atoms.
DOI: 10.17188/1691008
title: Materials Data on Ba2UCrTe7 by Materials Project

description: Ba2UCrTe7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.75 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.29 Å. Cr4+ is bonded to six Te2- atoms to form face-sharing CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.79–2.84 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Cr4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, one U6+, and two equivalent Cr4+ atoms. In the third Te2- site, Te2- is bonded to two Ba2+, two equivalent U6+, and two equivalent Cr4+ atoms to form distorted corner-sharing TeBa2U2Cr2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+, one U6+, and two equivalent Te2- atoms. There are one shorter (3.07 Å) and one longer (3.14 Å) Te–Te bond lengths.
DOI: 10.17188/1691009
title: Materials Data on BaW6O19 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: 10.17188/1691010
title: Materials Data on Fe(PO3)5 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: 10.17188/1691011
title: Materials Data on LiTiNiF6 by Materials Project

description: LiTiNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NiF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–F bond distances ranging from 1.96–2.03 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–F bond lengths are 2.02 Å. In the second Ni1+ site, Ni1+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Ni1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Ni1+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Ni1+ atom.
DOI: 10.17188/1691012
title: Materials Data on MgSb by Materials Project

description: MgSb is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb2- atoms to form a mixture of distorted edge and corner-sharing MgSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are a spread of Mg–Sb bond distances ranging from 3.00–3.04 Å. Sb2- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°.
DOI: 10.17188/1691013
title: Materials Data on C2S2N(O2F3)2 by Materials Project

description: N2(CF3)4(SO2)4 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four ammonia molecules, eight fluoroform molecules, and eight sulfur dioxide molecules.
DOI: 10.17188/1691014
title: Materials Data on Ce2Mn2Se2O3 by Materials Project

description: Ce2Mn2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.36 Å. All Ce–O bond lengths are 2.38 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.83 Å. Both Mn–O bond lengths are 2.08 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Ce3+, four equivalent Mn2+, and four equivalent O2- atoms. All Se–O bond lengths are 3.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ and four equivalent Se2- atoms to form a mixture of distorted edge and face-sharing OCe4Se4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.
DOI: 10.17188/1691015
title: Materials Data on U3S3O16 by Materials Project

description: U3S3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.36 Å) U–O bond lengths. In the second U+4.67+ site, U+4.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.41 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+4.67+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+4.67+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+4.67+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U+4.67+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three U+4.67+ atoms.
DOI: 10.17188/1691016
title: Materials Data on Sm3SnN by Materials Project

description: Sm3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Sm–Sn bond lengths are 3.49 Å. Both Sm–N bond lengths are 2.47 Å. Sn is bonded to twelve equivalent Sm atoms to form SnSm12 cuboctahedra that share corners with twelve equivalent SnSm12 cuboctahedra, faces with six equivalent SnSm12 cuboctahedra, and faces with eight equivalent NSm6 octahedra. N is bonded to six equivalent Sm atoms to form NSm6 octahedra that share corners with six equivalent NSm6 octahedra and faces with eight equivalent SnSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1691017
title: Materials Data on CuSCl by Materials Project

description: CuSCl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one CuSCl ribbon oriented in the (0, 1, 0) direction. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to two S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing CuS2Cl3 square pyramids. There are one shorter (2.31 Å) and one longer (2.38 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.31–2.95 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are one shorter (2.28 Å) and one longer (2.33 Å) Cu–Cl bond lengths. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 2.33 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Cu–S bond lengths are 2.35 Å. Both Cu–Cl bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Cu3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Cu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1691018
title: Materials Data on CeGa3Pd by Materials Project

description: CePdGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to five equivalent Pd and twelve Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.29–3.66 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.41 Å. Pd is bonded in a 5-coordinate geometry to five equivalent Ce and five Ga atoms. There are one shorter (2.47 Å) and four longer (2.54 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a distorted L-shaped geometry to four equivalent Ce, two equivalent Pd, and two equivalent Ga atoms.
DOI: 10.17188/1691019
title: Materials Data on LiCr2P5O16 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