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DOE OSTI2020

Materials Data on Y7C3I6O by Materials Project

Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.01 Å) and two longer (3.35 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.66 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

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Materials Data on CuHgSBr by Materials Project

CuHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. Both Cu–S bond lengths are 2.26 Å. There are one shorter (2.46 Å) and one longer (2.91 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.29 Å. S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms.

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Materials Data on AgHgSI by Materials Project

AgHgSI crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two I1- atoms. Both Ag–S bond lengths are 2.57 Å. There are one shorter (2.84 Å) and one longer (3.18 Å) Ag–I bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.85 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Hg–S bond lengths are 2.43 Å. All Hg–I bond lengths are 3.51 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent Ag1+ and six Hg2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms.

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Materials Data on Ba3Cu2(ClO2)2 by Materials Project

Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- and one Cl1- atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are three shorter (3.20 Å) and two longer (3.59 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.28–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.01 Å. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

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Materials Data on AgHgSBr by Materials Project

AgHgSBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted AgS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent AgS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Both Ag–S bond lengths are 2.55 Å. There are one shorter (2.73 Å) and one longer (3.00 Å) Ag–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. Both Hg–S bond lengths are 2.42 Å. Both Hg–Br bond lengths are 3.16 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent AgS2Br2 tetrahedra, edges with four equivalent HgS2Br4 octahedra, and edges with four equivalent AgS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Both Hg–S bond lengths are 2.41 Å. All Hg–Br bond lengths are 3.43 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four equivalent Hg2+ atoms.

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Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and six Cu1+ atoms.

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Materials Data on CuHgSeBr by Materials Project

CuHgSeBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two Br1- atoms to form CuSe2Br2 tetrahedra that share corners with two equivalent HgSe2Br4 octahedra, corners with two equivalent CuSe2Br2 tetrahedra, edges with two equivalent HgSe2Br4 octahedra, and an edgeedge with one CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–Se bond lengths are 2.41 Å. There are one shorter (2.47 Å) and one longer (2.63 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. Both Hg–Br bond lengths are 3.14 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four equivalent Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with four equivalent CuSe2Br2 tetrahedra, edges with four equivalent HgSe2Br4 octahedra, and edges with four equivalent CuSe2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 22°. Both Hg–Se bond lengths are 2.55 Å. All Hg–Br bond lengths are 3.43 Å. Se2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SeCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.

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Materials Data on RbZr6CCl15 by Materials Project

RbZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.60 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Zr–Cl bond lengths. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.78 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.69 Å. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr3+ atoms.

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Materials Data on Bi by Materials Project

Bi crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Bi sheet oriented in the (0, 1, 0) direction. Bi is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Bi–Bi bond lengths.

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Materials Data on CdHgAsBr by Materials Project

HgCdAsBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and two equivalent Br1- atoms. Both Hg–As bond lengths are 2.55 Å. Both Hg–Br bond lengths are 3.62 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.56 Å. Cd2+ is bonded to two equivalent As3- and two Br1- atoms to form a mixture of edge and corner-sharing CdAs2Br2 trigonal pyramids. Both Cd–As bond lengths are 2.65 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–Br bond lengths. As3- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form corner-sharing AsCd2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ and two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

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Materials Data on UB2C by Materials Project

UB2C crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one UB2C sheet oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All U–C bond lengths are 2.45 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded to four equivalent U4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CU4B2 octahedra. The corner-sharing octahedral tilt angles are 39°.

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Materials Data on CsNb4Br11 by Materials Project

CsNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.10 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted edge and face-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.64–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.

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Materials Data on KZr6CCl15 by Materials Project

KZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.57 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.68 Å. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.77 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.26 Å. There are four shorter (2.56 Å) and one longer (2.68 Å) Zr–Cl bond lengths. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.70 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr3+ atoms.

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Materials Data on BaThBr6 by Materials Project

BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.

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Materials Data on NdSbPd by Materials Project

NdPdSb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight equivalent Pd and four equivalent Sb atoms to form a mixture of edge and face-sharing NdSb4Pd8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.39 Å) Nd–Pd bond lengths. There are two shorter (3.28 Å) and two longer (3.34 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded to four equivalent Pd and eight equivalent Sb atoms to form a mixture of edge and face-sharing NdSb8Pd4 cuboctahedra. There are two shorter (3.37 Å) and two longer (3.42 Å) Nd–Pd bond lengths. There are four shorter (3.35 Å) and four longer (3.39 Å) Nd–Sb bond lengths. Pd is bonded in a 9-coordinate geometry to six Nd, one Pd, and two equivalent Sb atoms. The Pd–Pd bond length is 2.73 Å. Both Pd–Sb bond lengths are 2.61 Å. Sb is bonded in a 9-coordinate geometry to six Nd, two equivalent Pd, and one Sb atom. The Sb–Sb bond length is 2.91 Å.

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Materials Data on MgCl2 by Materials Project

MgCl2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form a mixture of edge, face, and corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.38 Å) and four longer (2.67 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms.

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Materials Data on TaIr by Materials Project

IrTa is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.79–2.87 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.77–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms.

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Materials Data on CsTeAu by Materials Project

CsAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Cs–Au bond lengths are 3.83 Å. There are two shorter (4.15 Å) and four longer (4.21 Å) Cs–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Te2- atoms. Both Au–Te bond lengths are 2.64 Å. Te2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Au1+ atoms.

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