cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677977
title: Materials Data on Yb2NiAs2 by Materials Project

description: Yb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with three equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, a faceface with one YbAs6 octahedra, and faces with three equivalent NiAs4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.83 Å) and three longer (3.05 Å) Yb–As bond lengths. In the second Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, edges with three equivalent NiAs4 trigonal pyramids, and a faceface with one YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.95 Å) and three longer (3.10 Å) Yb–As bond lengths. Ni2+ is bonded to four As3- atoms to form NiAs4 trigonal pyramids that share corners with nine YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with three equivalent YbAs6 octahedra, and faces with three equivalent YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are three shorter (2.52 Å) and one longer (2.77 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Yb2+ and one Ni2+ atom.
DOI: 10.17188/1677978
title: Materials Data on Li6Ti7Cr5O24 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: 10.17188/1677979
title: Materials Data on Sr3Ir2O7 by Materials Project

description: Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.46 Å) and two longer (2.62 Å) Sr–O bond lengths. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom.
DOI: 10.17188/1677980
title: Materials Data on CrNi2N3 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: 10.17188/1677981
title: Materials Data on YAgAu2 by Materials Project

description: YAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Ag ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.71 Å. Au is bonded in a linear geometry to one Y and one Ag atom. The Au–Ag bond length is 2.70 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1677982
title: Materials Data on PrS2NO8 by Materials Project

description: (Pr(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Pr(SO4)2 framework. In the Pr(SO4)2 framework, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S6+ atom.
DOI: 10.17188/1677983
title: Materials Data on Ba3SmB24 by Materials Project

description: Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.
DOI: 10.17188/1677984
title: Materials Data on Lu2TiO5 by Materials Project

description: Lu2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.46 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLu2Ti2 trigonal pyramids.
DOI: 10.17188/1677985
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.81 Å) Ag–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.81 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form SAg4Sb2 octahedra that share corners with six equivalent SAg4Sb2 octahedra and edges with twelve SAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677986
title: Materials Data on Mg3MoO4 by Materials Project

description: Mg3MoO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.23 Å. Mo2+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form OMg4Mo2 octahedra that share corners with six equivalent OMg4Mo2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.23 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing OMg4Mo2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677987
title: Materials Data on BaCaVP2O9 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: 10.17188/1677988
title: Materials Data on HfO2 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: 10.17188/1677989
title: Materials Data on LaBi2Au by Materials Project

description: LaAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded to four equivalent Au and eight Bi atoms to form a mixture of corner, edge, and face-sharing LaBi8Au4 cuboctahedra. All La–Au bond lengths are 3.35 Å. There are four shorter (3.38 Å) and four longer (3.60 Å) La–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.35 Å.
DOI: 10.17188/1677990
title: Materials Data on La2ZrSe5 by Materials Project

description: La2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.25 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted SeLa2Zr2 trigonal pyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with four SeLa4Zr trigonal bipyramids, corners with six equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four SeLa4Zr trigonal bipyramids, and an edgeedge with one SeLa2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with five equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with four equivalent SeLa4Zr trigonal bipyramids, and edges with four equivalent SeLa2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr square pyramids that share corners with nine SeLa4Zr trigonal bipyramids, corners with eight equivalent SeLa2Zr2 trigonal pyramids, edges with two equivalent SeLa4Zr square pyramids, edges with three SeLa4Zr trigonal bipyramids, edges with two equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent La3+ and one Zr4+ atom to form distorted SeLa4Zr trigonal bipyramids that share corners with four equivalent SeLa4Zr square pyramids, corners with five SeLa4Zr trigonal bipyramids, corners with four equivalent SeLa2Zr2 trigonal pyramids, an edgeedge with one SeLa4Zr square pyramid, edges with four equivalent SeLa4Zr trigonal bipyramids, edges with four equivalent SeLa2Zr2 trigonal pyramids, and a faceface with one SeLa4Zr square pyramid.
DOI: 10.17188/1677991
title: Materials Data on LiFePO4 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: 10.17188/1677992
title: Materials Data on Cs2MnCl6 by Materials Project

description: Cs2MnCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. All Cs–Cl bond lengths are 3.71 Å. Mn4+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Mn–Cl bond lengths are 2.30 Å. Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Mn4+ atom.
DOI: 10.17188/1677993
title: Materials Data on CeEr3 by Materials Project

description: Er3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen equivalent ErCe4Er8 cuboctahedra. All Er–Er bond lengths are 3.51 Å. All Er–Ce bond lengths are 3.51 Å. Ce is bonded to twelve equivalent Er atoms to form CeEr12 cuboctahedra that share corners with twelve equivalent CeEr12 cuboctahedra, edges with twenty-four equivalent ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve equivalent ErCe4Er8 cuboctahedra.
DOI: 10.17188/1677994
title: Materials Data on Y(AlFe)6 by Materials Project

description: YFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Y–Fe bond lengths. There are a spread of Y–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Al atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.52–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Fe, and one Al atom. The Al–Al bond length is 2.77 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1677995
title: Materials Data on KRb2AsI6 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: 10.17188/1677996
title: Materials Data on Gd4C2Cl3 by Materials Project

description: Gd4C2Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form distorted GdC2Cl4 octahedra that share corners with four GdC3Cl3 octahedra and edges with ten GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both Gd–C bond lengths are 2.43 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.04 Å. In the second Gd site, Gd is bonded to four C and two equivalent Cl atoms to form a mixture of edge and corner-sharing GdC4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Gd–C bond distances ranging from 2.61–2.68 Å. Both Gd–Cl bond lengths are 2.90 Å. In the third Gd site, Gd is bonded to three C and three Cl atoms to form distorted GdC3Cl3 octahedra that share corners with six GdC2Cl4 octahedra and edges with ten GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.48 Å) and one longer (2.55 Å) Gd–C bond lengths. There are one shorter (2.82 Å) and two longer (3.04 Å) Gd–Cl bond lengths. In the fourth Gd site, Gd is bonded to three C and three Cl atoms to form a mixture of edge and corner-sharing GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are two shorter (2.53 Å) and one longer (2.58 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.87 Å) Gd–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and edges with three equivalent ClGd5 square pyramids. In the second C site, C is bonded to six Gd atoms to form CGd6 octahedra that share corners with two equivalent CGd6 octahedra, corners with two equivalent ClGd5 square pyramids, edges with six CGd6 octahedra, and an edgeedge with one ClGd5 square pyramid. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Gd atoms. In the second Cl site, Cl is bonded to five Gd atoms to form distorted ClGd5 square pyramids that share corners with four CGd6 octahedra, edges with four CGd6 octahedra, and edges with four equivalent ClGd5 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Gd atoms.
DOI: 10.17188/1677997
title: Materials Data on Ca(Mo3S4)2 by Materials Project

description: CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with ten MoS5 trigonal bipyramids, edges with two equivalent MoS4 tetrahedra, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.64–3.04 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with three equivalent CaS6 octahedra, corners with four equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Mo–S bond distances ranging from 2.33–2.53 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with two equivalent CaS6 octahedra, corners with two equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to four S2- atoms to form distorted MoS4 tetrahedra that share corners with six MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.33+ atoms.