cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759516
title: Materials Data on TaSb3 by Materials Project

description: TaSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta3+ is bonded in a distorted body-centered cubic geometry to fourteen Sb1- atoms. There are eight shorter (3.12 Å) and six longer (3.60 Å) Ta–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted body-centered cubic geometry to four equivalent Ta3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.12 Å. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six equivalent Ta3+ and eight equivalent Sb1- atoms.
DOI: 10.17188/1759517
title: Materials Data on LiFeBO3 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: 10.17188/1759518
title: Materials Data on Na3VO4 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: 10.17188/1759519
title: Materials Data on Yb5Mg by Materials Project

description: MgYb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve YbYb10Mg2 cuboctahedra, and faces with twenty YbYb10Mg2 cuboctahedra. All Mg–Yb bond lengths are 3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the third Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are three shorter (3.74 Å) and one longer (3.76 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. Both Yb–Mg bond lengths are 3.74 Å. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are two shorter (3.70 Å) and one longer (3.82 Å) Yb–Yb bond lengths.
DOI: 10.17188/1759521
title: Materials Data on MgBe2Os by Materials Project

description: MgBe2Os crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgBe2Os ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Be atoms. Both Mg–Be bond lengths are 2.49 Å. Be is bonded in a linear geometry to one Mg and one Os atom. The Be–Os bond length is 2.08 Å. Os is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1759522
title: Materials Data on Rb2LiIrF6 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: 10.17188/1759523
title: Materials Data on Ba2ThS6 by Materials Project

description: Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.83 Å. Th4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are four shorter (2.81 Å) and four longer (2.91 Å) Th–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Th4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.
DOI: 10.17188/1759524
title: Materials Data on Nb2SiNi3 by Materials Project

description: Ni3Nb2Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.93 Å) and three longer (2.96 Å) Nb–Nb bond lengths. There are three shorter (2.76 Å) and six longer (2.84 Å) Nb–Ni bond lengths. All Nb–Si bond lengths are 2.85 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Si atoms to form NiNb6Si2Ni4 cuboctahedra that share corners with four equivalent SiNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Si2Ni4 cuboctahedra, edges with six equivalent NiNb6Si2Ni4 cuboctahedra, faces with six equivalent SiNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Si2Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to six equivalent Nb and six equivalent Ni atoms to form SiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Si2Ni4 cuboctahedra, edges with six equivalent SiNb6Ni6 cuboctahedra, faces with two equivalent SiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Si2Ni4 cuboctahedra.
DOI: 10.17188/1759526
title: Materials Data on Mn2GeRu by Materials Project

description: Mn2RuGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Ru atoms to form distorted MnMn4Ru4 tetrahedra that share corners with twelve equivalent MnMn4Ge4Ru6 tetrahedra, edges with twelve equivalent MnMn4Ru4 tetrahedra, and faces with four equivalent MnMn4Ge4Ru6 tetrahedra. All Mn–Mn bond lengths are 2.56 Å. All Mn–Ru bond lengths are 2.56 Å. In the second Mn site, Mn is bonded to four equivalent Mn, six equivalent Ru, and four equivalent Ge atoms to form distorted MnMn4Ge4Ru6 tetrahedra that share corners with eighteen MnMn4Ru4 tetrahedra and faces with sixteen MnMn4Ge4Ru6 tetrahedra. All Mn–Ru bond lengths are 2.95 Å. All Mn–Ge bond lengths are 2.56 Å. Ru is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.56 Å. Ge is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.
DOI: 10.17188/1759527
title: Materials Data on Cs(CrS2)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: 10.17188/1759528
title: Materials Data on CeThB8 by Materials Project

description: ThCeB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Th–B bond distances ranging from 2.77–3.07 Å. Ce is bonded in a 12-coordinate geometry to eighteen B atoms. There are a spread of Ce–B bond distances ranging from 2.75–3.09 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.79 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. The B–B bond length is 1.74 Å. In the fourth B site, B is bonded in a distorted trigonal planar geometry to four equivalent Th, two equivalent Ce, and three B atoms. The B–B bond length is 1.82 Å. In the fifth B site, B is bonded in a distorted trigonal planar geometry to two equivalent Th, four equivalent Ce, and three B atoms. The B–B bond length is 1.81 Å.
DOI: 10.17188/1759529
title: Materials Data on CdSb by Materials Project

description: CdSb is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb2- atoms. All Cd–Sb bond lengths are 3.18 Å. Sb2- is bonded to four equivalent Cd2+ and four equivalent Sb2- atoms to form a mixture of distorted edge and corner-sharing SbCd4Sb4 hexagonal bipyramids. There are two shorter (3.11 Å) and two longer (3.24 Å) Sb–Sb bond lengths.
DOI: 10.17188/1759530
title: Materials Data on LiB12PC by Materials Project

description: LiB6CP(B)6 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of twenty-four boron molecules and four LiB6CP clusters. In each LiB6CP cluster, Li1+ is bonded in a distorted single-bond geometry to one C4- and one P3- atom. The Li–C bond length is 2.74 Å. The Li–P bond length is 2.68 Å. There are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.67 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.91 Å. C4- is bonded in a tetrahedral geometry to one Li1+, three B+0.50+, and one P3- atom. The C–P bond length is 1.87 Å. P3- is bonded in a 5-coordinate geometry to one Li1+, three B+0.50+, and one C4- atom.
DOI: 10.17188/1759531
title: Materials Data on Ni3P4(NO8)2 by Materials Project

description: Ni3P4(NO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni3P4(NO8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. 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 five NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom.
DOI: 10.17188/1759532
title: Materials Data on VZnCu3Se4 by Materials Project

description: VCu3ZnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. V3+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted pentagonal planar geometry to one V3+, three equivalent Cu1+, and one Zn2+ atom.
DOI: 10.17188/1759533
title: Materials Data on LiV3O4 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: 10.17188/1759534
title: Materials Data on Ba2GdMoO6 by Materials Project

description: Ba2GdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.22 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Gd–O bond distances ranging from 2.27–2.29 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom.
DOI: 10.17188/1759535
title: Materials Data on RbPr(SeO4)2 by Materials Project

description: RbPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.19 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom.
DOI: 10.17188/1759537
title: Materials Data on Sr2CaN2 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: 10.17188/1759538
title: Materials Data on Mn2PO4 by Materials Project

description: Mn2PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Mn–O bond distances ranging from 2.16–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.35–2.43 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one P4+ atom to form distorted corner-sharing OMn3P tetrahedra.
DOI: 10.17188/1759539
title: Materials Data on Ca4Al6MoO16 by Materials Project

description: Ca4MoAl6O16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1759540
title: Materials Data on Er2CdGe2 by Materials Project

description: Er2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Er–Cd bond lengths are 3.39 Å. There are two shorter (2.93 Å) and four longer (3.05 Å) Er–Ge bond lengths. Cd is bonded to eight equivalent Er and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing CdEr8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.88 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1759541
title: Materials Data on Li3VO3F2 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