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DOE OSTI2020

Materials Data on Ti3CuSn2(PO4)6 by Materials Project

Ti3CuSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.09 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.20 Å) Cu–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.73 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.58 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3MnSb2(PO4)6 by Materials Project

Ti3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.14 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.28 Å) Mn–O bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.43 Å) Sb–O bond lengths. In the second Sb2+ site, Sb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Sn(PO4)6 by Materials Project

Ti3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.37 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.07 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Te(PO4)6 by Materials Project

Ti3Cu2Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.18 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu1+, one P5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Co3Si5 by Materials Project

Tm2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.82–3.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.31 Å. In the second Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.52 Å) Co–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.74 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Co2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrP2O7 by Materials Project

LiCrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.55–2.75 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are two 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.10 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.76 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.03 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.75 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.24 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.28 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.89 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.06 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a bent 120 degrees geometry to two Si+2.40- atoms. There are one shorter (2.77 Å) and one longer (2.83 Å) Mg–Si bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.91 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.54 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.52 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.69 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg2(MoO4)3 by Materials Project

Na3Mg2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.49 Å) Na–O bond lengths. In the second 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 2.43–2.64 Å. In the third 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 2.49–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.87 Å) and two longer (1.88 Å) Mo–O bond length. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one Mo+5.67+ atom to form a mixture of distorted corner and edge-sharing ONa2MgMo trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd(AsO4)2 by Materials Project

Na3Nd(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.16 Å) and six longer (2.96 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Nd–O bond lengths are 2.32 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.67 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe3Sb2(PO4)6 by Materials Project

MnFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Mn–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.36 Å) Sb–O bond lengths. In the second Sb4+ site, Sb4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.36 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy20In40Rh19 by Materials Project

Dy20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Dy–Rh bond lengths are 2.98 Å. There are a spread of Dy–In bond distances ranging from 3.28–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–In bond distances ranging from 3.34–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Dy–Rh bond lengths are 2.91 Å. There are a spread of Dy–In bond distances ranging from 3.12–3.42 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Dy–Rh bond lengths are 2.93 Å. There are a spread of Dy–In bond distances ranging from 3.13–3.46 Å. In the fifth Dy site, Dy is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Dy–Rh bond distances ranging from 3.06–3.62 Å. There are a spread of Dy–In bond distances ranging from 3.18–3.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.00 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.99 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.70 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to five Dy and five In atoms. There are a spread of Rh–In bond distances ranging from 2.83–2.86 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. There are nine inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to five Dy, three Rh, and five In atoms. There are a spread of In–In bond distances ranging from 3.23–3.32 Å. In the fourth In site, In is bonded in a 7-coordinate geometry to five Dy, three Rh, and five In atoms. There are one shorter (3.22 Å) and two longer (3.32 Å) In–In bond lengths. In the fifth In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to six Dy and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Dy, two Rh, and one In atom. In the ninth In site, In is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr(AsO4)2 by Materials Project

Na3Pr(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.14 Å) and six longer (2.98 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.93 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Pr–O bond lengths are 2.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.67 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nd4Si7 by Materials Project

Nd4Si7 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Nd4Si7 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted square co-planar geometry to four Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.85–3.58 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.82–3.68 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.79–2.95 Å. In the fourth Nd3+ site, Nd3+ is bonded in a square co-planar geometry to six Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.81–3.46 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.33 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.21 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.24 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted linear geometry to three Nd3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.91 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a distorted linear geometry to one Nd3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 2-coordinate geometry to three Nd3+ and one Si+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3RuF12 by Materials Project

K3RuF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.70 Å) and four longer (2.86 Å) K–F bond lengths. In the second K site, K is bonded in a distorted hexagonal planar geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.74 Å. Ru is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.00 Å) and four longer (2.04 Å) Ru–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one K and one F atom. The F–F bond length is 1.57 Å. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Ru atom. In the third F site, F is bonded in a 1-coordinate geometry to two K and one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NiSb2(PO4)6 by Materials Project

Ti3NiSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.08 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.13 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.53 Å) Sb–O bond lengths. In the second Sb2+ site, Sb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.45 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La(AsO4)2 by Materials Project

Na3La(AsO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.13 Å) and six longer (3.00 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.95 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All La–O bond lengths are 2.36 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb by Materials Project

MgSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are four shorter (3.21 Å) and two longer (3.43 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.09–3.33 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to eight Mg2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.22 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sb by Materials Project

Sb crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four Sb atoms. There are two shorter (2.96 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the third Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four Sb atoms. There are two shorter (2.95 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the fourth Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Sb atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.26 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Sb–Sb bond distances ranging from 2.94–3.26 Å. In the sixth Sb site, Sb is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.35 Å. In the seventh Sb site, Sb is bonded in a 5-coordinate geometry to five Sb atoms. There are one shorter (2.93 Å) and one longer (3.08 Å) Sb–Sb bond lengths. In the eighth Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. In the ninth Sb site, Sb is bonded in a 5-coordinate geometry to five Sb atoms.

36 MATERIALS SCIENCE↗