cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678024
title: Materials Data on RbHCO3 by Materials Project

description: RbCHO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.16 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one C4+, and one H1+ atom.
DOI: 10.17188/1678025
title: Materials Data on KLiYbF5 by Materials Project

description: LiKYbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.99 Å. Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–2.74 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.40 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 2.01 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Yb3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Yb3+ atom.
DOI: 10.17188/1678026
title: Materials Data on Zn3MoN4 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: 10.17188/1678027
title: Materials Data on BaAl3(PO7)2 by Materials Project

description: BaAl3(PO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Al atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Al atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom.
DOI: 10.17188/1678028
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1678029
title: Materials Data on Y(CO3)2 by Materials Project

description: Y(CO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.25 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Y and one C atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Y and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Y and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a single-bond geometry to one Y atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one C atom.
DOI: 10.17188/1678031
title: Materials Data on NdSmFe17 by Materials Project

description: SmNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form FeNdSmFe10 cuboctahedra that share corners with fourteen FeNdSm2Fe9 cuboctahedra, edges with six FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. All Fe–Fe bond lengths are 2.65 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, one Nd, and nine Fe atoms to form FeNdSm2Fe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded to one Sm, two equivalent Nd, and nine Fe atoms to form FeNd2SmFe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra.
DOI: 10.17188/1678032
title: Materials Data on Yb(In2Au)2 by Materials Project

description: Yb(AuIn2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb is bonded in a 2-coordinate geometry to four Au and ten In atoms. There are two shorter (3.34 Å) and two longer (3.40 Å) Yb–Au bond lengths. There are a spread of Yb–In bond distances ranging from 3.35–3.64 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Au–In bond distances ranging from 2.85–2.92 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–3.02 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Au atoms. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Au atoms. In the third In site, In is bonded to one Yb and four Au atoms to form a mixture of distorted edge and corner-sharing InYbAu4 tetrahedra. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Yb and four Au atoms.
DOI: 10.17188/1678033
title: Materials Data on KCo2H3(SeO5)2 by Materials Project

description: KCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms.
DOI: 10.17188/1678034
title: Materials Data on MoCl4 by Materials Project

description: MoCl4 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one hexachloromolybdenum molecule and one MoCl3 sheet oriented in the (0, 0, 1) direction. In the MoCl3 sheet, Mo4+ is bonded to six equivalent Cl1- atoms to form edge-sharing MoCl6 octahedra. All Mo–Cl bond lengths are 2.45 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms.
DOI: 10.17188/1678035
title: Materials Data on Li4Mn3(FeO5)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: 10.17188/1678036
title: Materials Data on Mn3F8 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: 10.17188/1678037
title: Materials Data on K2LiPdF6 by Materials Project

description: K2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. All K–F bond lengths are 2.92 Å. Li is bonded to six equivalent F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.06 Å. F is bonded in a distorted linear geometry to four equivalent K, one Li, and one Pd atom.
DOI: 10.17188/1678039
title: Materials Data on Tb2Ge5Ir3 by Materials Project

description: Tb2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.54 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Tb and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.66 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms.
DOI: 10.17188/1678040
title: Materials Data on Na3Rh by Materials Project

description: Na3Rh is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Rh atoms. All Na–Na bond lengths are 3.14 Å. All Na–Rh bond lengths are 3.14 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Rh atoms to form distorted NaNa8Rh4 cuboctahedra that share corners with four equivalent NaNa8Rh4 cuboctahedra, corners with eight equivalent RhNa12 cuboctahedra, edges with eight equivalent NaNa8Rh4 cuboctahedra, faces with four equivalent NaNa8Rh4 cuboctahedra, and faces with six equivalent RhNa12 cuboctahedra. All Na–Rh bond lengths are 3.24 Å. Rh is bonded to twelve Na atoms to form RhNa12 cuboctahedra that share corners with four equivalent RhNa12 cuboctahedra, corners with eight equivalent NaNa8Rh4 cuboctahedra, edges with eight equivalent RhNa12 cuboctahedra, faces with four equivalent RhNa12 cuboctahedra, and faces with six equivalent NaNa8Rh4 cuboctahedra.
DOI: 10.17188/1678041
title: Materials Data on CaPd2 by Materials Project

description: CaPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 2.98 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å.
DOI: 10.17188/1678042
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1678044
title: Materials Data on Ni2Sb2O7 by Materials Project

description: Ni2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to eight O2- atoms to form distorted NiO8 hexagonal bipyramids that share edges with six equivalent NiO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.21 Å) and six longer (2.49 Å) Ni–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent NiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ni2+ atoms to form corner-sharing ONi4 tetrahedra.
DOI: 10.17188/1678045
title: Materials Data on Zn2FeS3 by Materials Project

description: FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Fe–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra.
DOI: 10.17188/1678046
title: Materials Data on ReSiTc2 by Materials Project

description: ReTc2Si is Zincblende, Sphalerite structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two rhenium molecules and two Tc2Si clusters. In each Tc2Si cluster, Tc+0.50+ is bonded in a single-bond geometry to one Si4- atom. The Tc–Si bond length is 2.31 Å. Si4- is bonded in a linear geometry to two equivalent Tc+0.50+ atoms.
DOI: 10.17188/1678047
title: Materials Data on CaAu3 by Materials Project

description: CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.
DOI: 10.17188/1678048
title: Materials Data on In2AsSe by Materials Project

description: In2AsSe is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In+2.50+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.74 Å. Both In–Se bond lengths are 2.81 Å. As3- is bonded to four equivalent In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn4 tetrahedra. Se2- is bonded to four equivalent In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra.