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DOE OSTI2020

Materials Data on Na3MgZr(PO4)3 by Materials Project

Na3MgZr(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.01 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.05 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.05 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.07 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.18 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge, corner, and face-sharing ONa3MgP trigonal bipyramids. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Zn3C by Materials Project

Zr3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are a spread of Zr–Zn bond distances ranging from 2.95–3.16 Å. Both Zr–C bond lengths are 2.31 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.64 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4H22N4O3F20 by Materials Project

(Zr4NH5(OF10)2)2(NH4)6(H2)3(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of twelve ammonium molecules, eight hydrogen molecules, four water molecules, and one Zr4NH5(OF10)2 framework. In the Zr4NH5(OF10)2 framework, there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.31 Å. N3- is bonded in a 1-coordinate geometry to one F1- atom. The N–F bond length is 2.54 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one N3- atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Zn3N by Materials Project

Zr3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.92 Å) and four longer (3.16 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.28 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.63 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent NZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. N is bonded to six equivalent Zr atoms to form NZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent NZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaZrWO9 by Materials Project

Ba3CaZrWO9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ca–O bond distances ranging from 2.18–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (2.23 Å) and three longer (2.46 Å) Ca–O bond lengths. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.07 Å) and three longer (2.14 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.90 Å) and three longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 1.88–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 2.08–2.15 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.99–2.08 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 1.92–2.19 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is three shorter (1.92 Å) and three longer (2.02 Å) W–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the seventeenth O2- site, O2

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Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are one shorter (2.07 Å) and one longer (2.27 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.07 Å) and two longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are one shorter (2.12 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–N bond distances ranging from 2.09–2.17 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.32 Å. There are two shorter (2.22 Å) and one longer (2.50 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.41 Å. There are one shorter (2.24 Å) and one longer (2.73 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with six NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with six NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6BI12 by Materials Project

Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share a cornercorner with one ZrN6 octahedra and edges with six ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 24°. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six ZrNO5 octahedra and edges with eight ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.21–2.28 Å. In the third Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.14–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with two equivalent ZrN6 octahedra and edges with nine ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zr–N bond distances ranging from 2.16–2.34 Å. The Zr–O bond length is 2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NZr5 square pyramids, corners with three NZr4 trigonal pyramids, and edges with three NZr5 square pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr5 square pyramids, corners with three NZr4 trigonal pyramids, edges with three NZr5 square pyramids, and edges with two equivalent NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with five NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with six equivalent NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Zr–N bond distances ranging from 2.11–2.30 Å. There are one shorter (2.36 Å) and one longer (2.37 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with ten NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.07–2.30 Å. There are one shorter (2.19 Å) and one longer (2.43 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.17 Å) and one longer (2.41 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent NZr4 trigonal pyramids, corners with two equivalent OZr4 trigonal pyramids, and edges with two NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with eight NZr4 trigonal pyramids and edges with two equivalent NZr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3(Cu2Si)2 by Materials Project

Zr3Cu4Si2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Zr–Cu bond distances ranging from 2.63–3.04 Å. All Zr–Si bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Zr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the second Cu site, Cu is bonded to six equivalent Zr, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuZr6Cu4Si2 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. Both Cu–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.

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Materials Data on ZrAsRu by Materials Project

ZrRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.99 Å) and four longer (3.12 Å) Zr–Ru bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Zr–As bond lengths. Ru is bonded to six equivalent Zr, two equivalent Ru, and four As atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6Al16Ru7 by Materials Project

Zr6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Zr–Ru bond lengths are 3.15 Å. There are four shorter (2.90 Å) and four longer (3.03 Å) Zr–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing RuZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr and four Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K8Zr6BBr20 by Materials Project

K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) K–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Zr+2.50+ atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent K1+ atoms to form corner-sharing BrK4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrCr2 by Materials Project

ZrCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Zr–Zr bond lengths are 3.09 Å. All Zr–Cr bond lengths are 2.96 Å. Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å.

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Materials Data on YZr by Materials Project

ZrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Zr atoms to form YY6Zr6 cuboctahedra that share corners with eighteen equivalent YY6Zr6 cuboctahedra, edges with six equivalent YY6Zr6 cuboctahedra, edges with twelve equivalent ZrY6Zr6 cuboctahedra, faces with eight equivalent YY6Zr6 cuboctahedra, and faces with twelve equivalent ZrY6Zr6 cuboctahedra. All Y–Y bond lengths are 3.42 Å. All Y–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Y and six equivalent Zr atoms to form ZrY6Zr6 cuboctahedra that share corners with eighteen equivalent ZrY6Zr6 cuboctahedra, edges with six equivalent ZrY6Zr6 cuboctahedra, edges with twelve equivalent YY6Zr6 cuboctahedra, faces with eight equivalent ZrY6Zr6 cuboctahedra, and faces with twelve equivalent YY6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Tl by Materials Project

Zr3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Tl atoms to form ZrZr8Tl4 cuboctahedra that share corners with twelve equivalent ZrZr8Tl4 cuboctahedra, edges with eight equivalent TlZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Tl4 cuboctahedra, faces with four equivalent TlZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Tl4 cuboctahedra. All Zr–Zr bond lengths are 3.18 Å. All Zr–Tl bond lengths are 3.18 Å. Tl is bonded to twelve equivalent Zr atoms to form TlZr12 cuboctahedra that share corners with twelve equivalent TlZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Tl4 cuboctahedra, faces with six equivalent TlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗