cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201316
title: Materials Data on Y7(O2F3)3 by Materials Project

description: Y7O6F9 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Y–O bond lengths are 2.17 Å. There are a spread of Y–F bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.53 Å. There are a spread of Y–F bond distances ranging from 2.33–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.21–2.68 Å. The Y–F bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1201317
title: Materials Data on ErIr by Materials Project

description: ErIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.94 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1201318
title: Materials Data on Zr2P2O9 by Materials Project

description: Zr2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ZrO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom.
DOI: 10.17188/1201319
title: Materials Data on BiPS4 by Materials Project

description: BiPS4 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.
DOI: 10.17188/1201320
title: Materials Data on Bi(PO3)3 by Materials Project

description: Bi(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1201321
title: Materials Data on K2PdBr4 by Materials Project

description: K2PdBr4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All K–Br bond lengths are 3.48 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4Pd square pyramids.
DOI: 10.17188/1201322
title: Materials Data on Pr2Au by Materials Project

description: Pr2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are one shorter (3.08 Å) and two longer (3.25 Å) Pr–Au bond lengths. In the second Pr site, Pr is bonded to four equivalent Au atoms to form a mixture of distorted edge and corner-sharing PrAu4 tetrahedra. There are a spread of Pr–Au bond distances ranging from 3.03–3.20 Å. Au is bonded in a 7-coordinate geometry to seven Pr atoms.
DOI: 10.17188/1201323
title: Materials Data on K2Sb4O11 by Materials Project

description: K2Sb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.38 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.94–2.15 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1201324
title: Materials Data on P2H8O9 by Materials Project

description: P2H8O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one P2H8O9 sheet oriented in the (1, 0, 0) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1201325
title: Materials Data on TlPO3 by Materials Project

description: TlPO3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom.
DOI: 10.17188/1201326
title: Materials Data on Ca5Bi3 by Materials Project

description: Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.
DOI: 10.17188/1201327
title: Materials Data on Cs2Sb4S7 by Materials Project

description: Cs2Sb4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.25 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–3.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.78 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.39–3.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.
DOI: 10.17188/1201328
title: Materials Data on Rb3BiBr6 by Materials Project

description: Rb3BiBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–4.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.84 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.93 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Bi trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted face and corner-sharing BrRb4Bi square pyramids. In the fifth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the sixth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.
DOI: 10.17188/1201369
title: Materials Data on BeP2 by Materials Project

description: BeP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four P1- atoms to form BeP4 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are a spread of Be–P bond distances ranging from 2.13–2.19 Å. In the second Be2+ site, Be2+ is bonded to four P1- atoms to form BeP4 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are a spread of Be–P bond distances ranging from 2.12–2.19 Å. There are five inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Be2+ and two equivalent P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Be2+ and two equivalent P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the fourth P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra. In the fifth P1- site, P1- is bonded to two Be2+ and two P1- atoms to form distorted PBe2P2 tetrahedra that share corners with four BeP4 tetrahedra and corners with eight PBe2P2 tetrahedra.
DOI: 10.17188/1201370
title: Materials Data on CoAs2 by Materials Project

description: CoAs2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six As2- atoms to form a mixture of edge and corner-sharing CoAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Co–As bond distances ranging from 2.32–2.42 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one As2- atom. The As–As bond length is 2.51 Å. In the second As2- site, As2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one As2- atom.
DOI: 10.17188/1201371
title: Materials Data on UBr4 by Materials Project

description: UBr4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one UBr4 sheet oriented in the (0, 0, 1) direction. U4+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.66–3.03 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one U4+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent U4+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent U4+ atoms.
DOI: 10.17188/1201372
title: Materials Data on TiNi by Materials Project

description: NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Ni atoms. There are six shorter (2.50 Å) and two longer (2.66 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.43–2.88 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti and one Ni atom.