cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311967
title: Materials Data on CeTlAg2 by Materials Project

description: CeAg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ce–Ag bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Tl atoms. All Ag–Tl bond lengths are 3.13 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1311968
title: Materials Data on Eu2HgGe by Materials Project

description: Eu2HgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ge atoms. All Eu–Hg bond lengths are 3.31 Å. All Eu–Ge bond lengths are 3.31 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1311969
title: Materials Data on Li2SnTeO6 by Materials Project

description: Li2SnTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent SnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom.
DOI: 10.17188/1311970
title: Materials Data on Rb2Hf2O5 (SG:123) 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: 10.17188/1311971
title: Materials Data on Tb2MgGe2 by Materials Project

description: MgTb2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.89 Å. Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.96 Å) and four longer (3.09 Å) Tb–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1311972
title: Materials Data on AgAu3 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: 10.17188/1311973
title: Materials Data on BeVFe2 by Materials Project

description: BeVFe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Be–Fe bond lengths are 2.38 Å. V is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All V–Fe bond lengths are 2.38 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent V atoms.
DOI: 10.17188/1311974
title: Materials Data on Pu by Materials Project

description: Pu crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Pu sheets oriented in the (0, 1, 0) direction. Pu is bonded in a 3-coordinate geometry to three equivalent Pu atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Pu–Pu bond lengths.
DOI: 10.17188/1311975
title: Materials Data on AlCuAu2 by Materials Project

description: Au2CuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Au–Cu bond lengths are 2.73 Å. All Au–Al bond lengths are 2.73 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1311976
title: Materials Data on Be2RuAu by Materials Project

description: Be2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Be–Ru bond lengths are 2.47 Å. All Be–Au bond lengths are 2.47 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Be atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Be atoms.
DOI: 10.17188/1311977
title: Materials Data on InCuPd2 by Materials Project

description: Pd2CuIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent In atoms. All Pd–Cu bond lengths are 2.74 Å. All Pd–In bond lengths are 2.74 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1311978
title: Materials Data on TbVB4 by Materials Project

description: TbVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.64–2.78 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.30–2.33 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å.
DOI: 10.17188/1311979
title: Materials Data on CeSnAu2 by Materials Project

description: CeAu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Sn atoms. All Au–Sn bond lengths are 3.09 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1311980
title: Materials Data on AcAgTe2 by Materials Project

description: AcAgTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ac–Te bond lengths are 3.41 Å. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ag–Te bond lengths are 3.41 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Ac3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1311981
title: Materials Data on KNpCuS3 by Materials Project

description: KNpCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.58 Å. Np4+ is bonded to six S2- atoms to form NpS6 octahedra that share corners with two equivalent NpS6 octahedra, edges with two equivalent NpS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.69 Å) and four longer (2.70 Å) Np–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent NpS6 octahedra. There are two shorter (2.30 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Np4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Np4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1311982
title: Materials Data on LiTmPt2 by Materials Project

description: LiTmPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Li–Pt bond lengths are 2.83 Å. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Tm–Pt bond lengths are 2.83 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Tm3+ atoms.
DOI: 10.17188/1311983
title: Materials Data on CaGdHg2 by Materials Project

description: CaGdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.25 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.
DOI: 10.17188/1311984
title: Materials Data on Cu3Si by Materials Project

description: Cu3Si is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu+1.33+ is bonded in a distorted see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.55 Å) and two longer (2.58 Å) Cu–Si bond lengths. Si4- is bonded to twelve equivalent Cu+1.33+ atoms to form a mixture of face and corner-sharing SiCu12 cuboctahedra.
DOI: 10.17188/1311985
title: Materials Data on Eu3Tl by Materials Project

description: Eu3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Tl atoms to form distorted EuEu8Tl4 cuboctahedra that share corners with four equivalent TlEu12 cuboctahedra, corners with fourteen equivalent EuEu8Tl4 cuboctahedra, edges with six equivalent TlEu12 cuboctahedra, edges with twelve equivalent EuEu8Tl4 cuboctahedra, faces with four equivalent TlEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Tl4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.51–3.90 Å. There are two shorter (3.52 Å) and two longer (3.70 Å) Eu–Tl bond lengths. Tl is bonded to twelve equivalent Eu atoms to form TlEu12 cuboctahedra that share corners with six equivalent TlEu12 cuboctahedra, corners with twelve equivalent EuEu8Tl4 cuboctahedra, edges with eighteen equivalent EuEu8Tl4 cuboctahedra, faces with eight equivalent TlEu12 cuboctahedra, and faces with twelve equivalent EuEu8Tl4 cuboctahedra.
DOI: 10.17188/1311986
title: Materials Data on Al2CoIr by Materials Project

description: IrCoAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.56 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Co atoms.
DOI: 10.17188/1311987
title: Materials Data on Ho2ZnRu by Materials Project

description: Ho2RuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Zn atoms. All Ho–Ru bond lengths are 3.00 Å. All Ho–Zn bond lengths are 3.00 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1311988
title: Materials Data on AcInHg2 by Materials Project

description: AcHg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Hg and six equivalent In atoms. All Ac–Hg bond lengths are 3.33 Å. All Ac–In bond lengths are 3.85 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent In atoms. All Hg–In bond lengths are 3.33 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ac and eight equivalent Hg atoms.
DOI: 10.17188/1311989
title: Materials Data on Pr3SiAgS7 (SG:173) 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: 10.17188/1311990
title: Materials Data on Pr3MnAlS7 by Materials Project

description: Pr3MnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.05 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.51 Å) and three longer (2.68 Å) Mn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra. In the second S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Mn2+ atoms to form distorted SPr3Mn2 square pyramids that share corners with two equivalent SPr3Mn2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four equivalent SPr3Mn2 square pyramids, and faces with two equivalent SPr3Mn2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Al3+ atom.
DOI: 10.17188/1311991
title: Materials Data on Tb2Ni12As7 by Materials Project

description: Tb2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent As3- atoms to form distorted TbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent TbAs6 pentagonal pyramids. All Tb–As bond lengths are 2.99 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent As3- atoms to form distorted TbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent TbAs6 pentagonal pyramids. All Tb–As bond lengths are 2.98 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent TbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three TbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent TbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three TbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four TbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one TbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.62 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four TbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one TbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.27–2.40 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1311992
title: Materials Data on Pu2HgSb by Materials Project

description: Pu2HgSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sb atoms. All Pu–Hg bond lengths are 3.27 Å. All Pu–Sb bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pu atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Pu atoms.
DOI: 10.17188/1311993
title: Materials Data on Al2RuRh by Materials Project

description: RuRhAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.60 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.60 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms.
DOI: 10.17188/1311994
title: Materials Data on Hf2TcRu by Materials Project

description: Hf2TcRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ru atoms. All Hf–Tc bond lengths are 2.81 Å. All Hf–Ru bond lengths are 2.81 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1311995
title: Materials Data on KYSiS4 (SG:4) 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: 10.17188/1311996
title: Materials Data on K2ZnH4(I2O7)2 (SG: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: 10.17188/1311997
title: Materials Data on Al2FeNi by Materials Project

description: FeNiAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.49 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms.
DOI: 10.17188/1311998
title: Materials Data on K3InAu5 by Materials Project

description: K3Au5In crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten Au1- atoms. There are a spread of K–Au bond distances ranging from 3.37–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. There are four shorter (3.61 Å) and two longer (3.63 Å) K–Au bond lengths. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent K1+ and six Au1- atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.88 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent K1+ and six Au1- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Au bond lengths. In the third Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one In2+ atom. The Au–In bond length is 2.71 Å. In2+ is bonded in a water-like geometry to two equivalent Au1- atoms.
DOI: 10.17188/1311999
title: Materials Data on Cs2Mn(PSe3)2 (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