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DOE OSTI2020

Materials Data on K3ZrC3O13 by Materials Project

K3ZrC3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–2.89 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. Zr is bonded to eight O atoms to form edge-sharing ZrO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.28 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the ninth O site, O is bonded in a water-like geometry to two K atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNbFe4 by Materials Project

ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on KMg6Zr by Materials Project

KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.29–3.34 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four Mg, and two equivalent Zr atoms. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.33 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, four equivalent Mg, and two equivalent Zr atoms. All Mg–Mg bond lengths are 3.25 Å. Both Mg–Zr bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, seven Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.19 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4O by Materials Project

Zr4O crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Zr4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a single-bond geometry to one O atom. The Zr–O bond length is 2.29 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
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Materials Data on ZrS2O9 by Materials Project

ZrS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZrS2O9 sheet oriented in the (1, 0, 0) direction. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There is one shorter (1.42 Å) and three longer (1.52 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Zr atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZrOF5 by Materials Project

CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O13 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrS2O13 cluster. Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Zr and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) O–O bond length. In the eleventh O site, O is bonded in a single-bond geometry to one Zr atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on YMg6Zr by Materials Project

Mg6YZr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.35 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Mg–Y bond lengths. Both Mg–Zr bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.30 Å. Both Mg–Y bond lengths are 3.22 Å. Both Mg–Zr bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.39 Å. Both Mg–Zr bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.41 Å. Both Mg–Zr bond lengths are 3.30 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3S4 by Materials Project

Zr3S4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.56 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are four shorter (2.63 Å) and two longer (2.67 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg6Zr by Materials Project

SrMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.29–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Zr atoms to form distorted MgSr2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Zr2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.35 Å. There are one shorter (3.28 Å) and one longer (3.31 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(SO6)3 by Materials Project

Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Zr by Materials Project

BaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.38–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Zr atoms to form distorted MgBa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Zr2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. There are one shorter (3.37 Å) and one longer (3.39 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Zr by Materials Project

RbMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent ZrMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.35–3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.30 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. All Mg–Mg bond lengths are 3.26 Å. Both Mg–Zr bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are one shorter (3.17 Å) and one longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.22 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent RbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiFe4 by Materials Project

ZrTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.95 Å. Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Fe atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Fe bond distances ranging from 2.73–2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ti3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ti, and six Fe atoms to form FeZr3Ti3Fe6 cuboctahedra that share corners with eighteen FeTi6Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeTi6Fe6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Zr by Materials Project

RbMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.41–3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.45 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.14 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with four equivalent RbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Ni10B3)2 by Materials Project

Zr3Ni20B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve equivalent Ni atoms to form distorted ZrNi12 cuboctahedra that share edges with twenty-four equivalent NiZrNi6B3 tetrahedra and faces with eight equivalent ZrNi16 tetrahedra. All Zr–Ni bond lengths are 2.60 Å. In the second Zr site, Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra, edges with twelve equivalent NiZrNi6B3 tetrahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with four equivalent NiZrNi6B3 tetrahedra. There are four shorter (2.52 Å) and twelve longer (2.92 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, six equivalent Ni, and three equivalent B atoms to form distorted NiZrNi6B3 tetrahedra that share corners with three equivalent NiZrNi6B3 tetrahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with three equivalent ZrNi16 tetrahedra, edges with three equivalent NiZrNi6B3 tetrahedra, a faceface with one ZrNi16 tetrahedra, and faces with six equivalent NiZrNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.67 Å. All Ni–B bond lengths are 2.13 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Zr, nine Ni, and two equivalent B atoms. There are one shorter (2.35 Å) and four longer (2.60 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.11 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Se4 by Materials Project

Zr3Se4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.68 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are four shorter (2.77 Å) and two longer (2.83 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTaFe4 by Materials Project

ZrTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. All Zr–Zr bond lengths are 3.03 Å. The Zr–Ta bond length is 3.01 Å. There are nine shorter (2.89 Å) and three longer (2.94 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are three shorter (2.78 Å) and nine longer (2.87 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Ta3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗