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DOE OSTI2020

Materials Data on Na2CdO3 by Materials Project

Na2CdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.34 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.42 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.25 Å) and two longer (2.26 Å) Cd–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Cd atoms to form a mixture of edge and corner-sharing ONa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Na and two equivalent Cd atoms to form a mixture of edge and corner-sharing ONa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BiO3 by Materials Project

Na3BiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with three NaO4 trigonal pyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO4 tetrahedra, corners with three NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.49 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.39 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.10 Å) and one longer (2.13 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two ONa5Bi octahedra, corners with two equivalent ONa4Bi square pyramids, corners with three ONa4Bi trigonal bipyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–44°. In the fifth O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Na1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi trigonal bipyramids that share a cornercorner with one ONa4Bi trigonal bipyramid, an edgeedge with one ONa5Bi octahedra, an edgeedge with one ONa4Bi square pyramid, and edges with two ONa4Bi trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two equivalent ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, corners with two equivalent ONa4Bi trigonal bipyramids, an edgeedge with one ONa5Bi octahedra, and an edgeedge with one ONa4Bi square pyramid. The corner-sharing octahedra tilt angles range from 26–65°. In the eighth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form distorted ONa5Bi octahedra that share a cornercorner with one ONa4Bi square pyramid, a cornercorner with one ONa4Bi trigonal bipyramid, edges with two equivalent ONa5Bi octahedra, edges with two ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form ONa5Bi octahedra that share corners with three ONa4Bi trigonal bipyramids, edges with three ONa5Bi octahedra, edges with three ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the eleventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi square pyramids that share a cornercorner with one ONa4Bi square pyramid, corners with three ONa4Bi trigonal bipyramids, edges with two ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. In the twelfth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi square pyramids that share a cornercorner with one ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, edges with three ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3IO by Materials Project

Na3OI crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.41–3.56 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.41–3.56 Å. In the third Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to two O2- and four I1- atoms. Both Na–O bond lengths are 2.33 Å. There are a spread of Na–I bond distances ranging from 3.39–3.42 Å. In the fourth Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.42–3.55 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two O2- and four I1- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–I bond distances ranging from 3.42–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to two O2- and four I1- atoms. Both Na–O bond lengths are 2.33 Å. There are a spread of Na–I bond distances ranging from 3.39–3.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with three equivalent INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and a faceface with one ONa6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight INa12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight INa12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with three equivalent INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and a faceface with one ONa6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with nine INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and faces with seven ONa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with twelve INa12 cuboctahedra, faces with six INa12 cuboctahedra, and faces with eight ONa6 octahedra. In the third I1- site, I1- is bonded to twelve Na1+ atoms to form INa12 cuboctahedra that share corners with nine INa12 cuboctahedra, corners with three equivalent ONa6 octahedra, faces with seven INa12 cuboctahedra, and faces with seven ONa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.40 Å) and four longer (2.61 Å) Na–O bond lengths. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.50 Å) and two longer (2.51 Å) Na–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Bi–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Mn3(PO4)4 by Materials Project

Na6Mn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.53 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.32 Å) Na–O bond lengths. In the tenth 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 2.35–2.71 Å. In the eleventh 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 2.36–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mn–O bond distances ranging from 2.15–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Mn–O bond distances ranging from 2.15–2.43 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mn–O bond distances ranging from 2.10–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mn–O bond distances ranging from 2.16–2.38 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Mn–O bond distances ranging from 2.09–2.34 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. 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 three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded to one Na1+, two Mn2+, and one P5+ atom to form distorted corner-sharing ONaMn2P tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to one Na1+, two Mn2+, and one P5+ atom to form distorted ONaMn2P tetrahedra that share corners with two equivalent ONaMn2P tetrahedra and a cornercorner with one ONa2MnP trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to two Na1+, one Mn2+, and one P5+ atom to form distorted corner-sharing ONa2MnP trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti4O9 by Materials Project

Na2Ti4O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first 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 2.43–2.82 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 2.41–2.88 Å. In the third 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 2.42–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.50 Å) Na–O bond lengths. In the fifth 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 2.27–2.71 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 2.32–2.63 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 2.33–2.63 Å. In the eighth 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 2.26–2.80 Å. In the ninth 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 2.44–2.95 Å. In the tenth 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 2.41–2.88 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 2.41–2.85 Å. In the twelfth 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 2.46–2.84 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the twentieth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the twenty-first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. In the twenty-second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONaTi3 tetrahedra, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti4O9 by Materials Project

Na2Ti4O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first 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 2.25–2.75 Å. In the second 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 2.33–2.63 Å. In the third 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 2.42–2.91 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 2.42–2.86 Å. In the fifth 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 2.44–2.91 Å. In the sixth 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 2.46–2.87 Å. In the seventh 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 2.46–2.85 Å. In the eighth 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 2.43–2.92 Å. In the ninth 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 2.44–2.52 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 2.43–2.87 Å. In the eleventh 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 2.25–2.80 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 2.33–2.63 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the twentieth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the twenty-first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the twenty-second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sn by Materials Project

Na3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Sn atoms to form distorted NaNa4Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with sixteen NaNa4Sn4 cuboctahedra, edges with four equivalent SnNa12 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, and faces with six equivalent NaNa4Sn4 cuboctahedra. All Na–Na bond lengths are 3.42 Å. All Na–Sn bond lengths are 3.42 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form distorted NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with twenty NaNa4Sn4 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, faces with four equivalent NaNa8Sn4 cuboctahedra, and faces with six equivalent SnNa12 cuboctahedra. All Na–Sn bond lengths are 3.46 Å. Sn is bonded to twelve Na atoms to form SnNa12 cuboctahedra that share corners with four equivalent SnNa12 cuboctahedra, corners with twenty-four NaNa4Sn4 cuboctahedra, edges with eight equivalent NaNa4Sn4 cuboctahedra, edges with eight equivalent SnNa12 cuboctahedra, faces with four equivalent SnNa12 cuboctahedra, and faces with six equivalent NaNa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In by Materials Project

Na3In is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent In atoms to form distorted NaNa8In4 cuboctahedra that share corners with twelve equivalent NaNa8In4 cuboctahedra, edges with eight equivalent NaNa8In4 cuboctahedra, edges with eight equivalent InNa12 cuboctahedra, faces with four equivalent InNa12 cuboctahedra, and faces with ten equivalent NaNa8In4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.50 Å) Na–Na bond lengths. All Na–In bond lengths are 3.50 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent In atoms. All Na–In bond lengths are 3.46 Å. In is bonded to twelve Na atoms to form InNa12 cuboctahedra that share corners with four equivalent InNa12 cuboctahedra, edges with eight equivalent InNa12 cuboctahedra, edges with sixteen equivalent NaNa8In4 cuboctahedra, faces with four equivalent InNa12 cuboctahedra, and faces with eight equivalent NaNa8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co by Materials Project

Na3Co is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing NaNa4Co4 tetrahedra. All Na–Na bond lengths are 3.17 Å. All Na–Co bond lengths are 3.17 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Co atoms. All Na–Co bond lengths are 3.67 Å. Co is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Au by Materials Project

Na3Au is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form distorted NaNa4Au4 tetrahedra that share corners with eight equivalent NaNa8Au4 cuboctahedra, corners with eight equivalent NaNa4Au4 tetrahedra, edges with four equivalent NaNa8Au4 cuboctahedra, edges with twelve equivalent NaNa4Au4 tetrahedra, and faces with six equivalent NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Au atoms to form NaNa8Au4 cuboctahedra that share corners with four equivalent NaNa8Au4 cuboctahedra, corners with sixteen equivalent NaNa4Au4 tetrahedra, edges with eight equivalent NaNa8Au4 cuboctahedra, edges with eight equivalent NaNa4Au4 tetrahedra, and faces with four equivalent NaNa8Au4 cuboctahedra. All Na–Au bond lengths are 3.61 Å. Au is bonded in a distorted body-centered cubic geometry to twelve Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Bi by Materials Project

Na3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Bi4 tetrahedra. All Na–Na bond lengths are 3.34 Å. All Na–Bi bond lengths are 3.34 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Bi atoms. All Na–Bi bond lengths are 3.85 Å. Bi is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Be by Materials Project

Na3Be is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Be atoms to form distorted NaNa8Be4 cuboctahedra that share corners with twelve equivalent NaNa8Be4 cuboctahedra, edges with eight equivalent BeNa12 cuboctahedra, edges with sixteen NaNa8Be4 cuboctahedra, faces with four equivalent BeNa12 cuboctahedra, and faces with fourteen NaNa8Be4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.33 Å) Na–Na bond lengths. All Na–Be bond lengths are 3.33 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Be atoms to form distorted NaNa8Be4 cuboctahedra that share corners with four equivalent NaNa8Be4 cuboctahedra, corners with eight equivalent BeNa12 cuboctahedra, edges with twenty-four NaNa8Be4 cuboctahedra, faces with six equivalent BeNa12 cuboctahedra, and faces with twelve NaNa8Be4 cuboctahedra. All Na–Be bond lengths are 3.30 Å. Be is bonded to twelve Na atoms to form BeNa12 cuboctahedra that share corners with four equivalent BeNa12 cuboctahedra, corners with eight equivalent NaNa8Be4 cuboctahedra, edges with eight equivalent BeNa12 cuboctahedra, edges with sixteen equivalent NaNa8Be4 cuboctahedra, faces with four equivalent BeNa12 cuboctahedra, and faces with fourteen NaNa8Be4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr by Materials Project

Na3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Cr atoms to form distorted NaNa8Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with twenty NaNa8Cr4 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, faces with four equivalent NaNa8Cr4 cuboctahedra, and faces with six equivalent CrNa12 cuboctahedra. All Na–Na bond lengths are 3.46 Å. All Na–Cr bond lengths are 3.51 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Cr atoms to form distorted NaNa4Cr4 cuboctahedra that share corners with eight equivalent CrNa12 cuboctahedra, corners with sixteen NaNa8Cr4 cuboctahedra, edges with four equivalent CrNa12 cuboctahedra, edges with sixteen NaNa8Cr4 cuboctahedra, and faces with six equivalent NaNa4Cr4 cuboctahedra. All Na–Cr bond lengths are 3.46 Å. Cr is bonded to twelve Na atoms to form CrNa12 cuboctahedra that share corners with four equivalent CrNa12 cuboctahedra, corners with twenty-four NaNa8Cr4 cuboctahedra, edges with eight equivalent NaNa4Cr4 cuboctahedra, edges with eight equivalent CrNa12 cuboctahedra, faces with four equivalent CrNa12 cuboctahedra, and faces with six equivalent NaNa8Cr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Re by Materials Project

Na3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Re atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Re4 tetrahedra. All Na–Na bond lengths are 3.23 Å. All Na–Re bond lengths are 3.23 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Re atoms. All Na–Re bond lengths are 3.73 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pt by Materials Project

Na3Pt is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Pt atoms to form distorted NaNa4Pt4 tetrahedra that share corners with eight equivalent NaNa8Pt4 cuboctahedra, corners with eight equivalent PtNa12 cuboctahedra, corners with eight equivalent NaNa4Pt4 tetrahedra, edges with four equivalent NaNa8Pt4 cuboctahedra, edges with four equivalent PtNa12 cuboctahedra, edges with twelve equivalent NaNa4Pt4 tetrahedra, and faces with six equivalent NaNa4Pt4 tetrahedra. All Na–Na bond lengths are 3.07 Å. All Na–Pt bond lengths are 3.07 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pt atoms to form NaNa8Pt4 cuboctahedra that share corners with four equivalent NaNa8Pt4 cuboctahedra, corners with eight equivalent PtNa12 cuboctahedra, corners with sixteen equivalent NaNa4Pt4 tetrahedra, edges with eight equivalent NaNa8Pt4 cuboctahedra, edges with eight equivalent NaNa4Pt4 tetrahedra, faces with four equivalent NaNa8Pt4 cuboctahedra, and faces with six equivalent PtNa12 cuboctahedra. All Na–Pt bond lengths are 3.39 Å. Pt is bonded to twelve Na atoms to form distorted PtNa12 cuboctahedra that share corners with four equivalent PtNa12 cuboctahedra, corners with eight equivalent NaNa8Pt4 cuboctahedra, corners with sixteen equivalent NaNa4Pt4 tetrahedra, edges with eight equivalent PtNa12 cuboctahedra, edges with eight equivalent NaNa4Pt4 tetrahedra, faces with four equivalent PtNa12 cuboctahedra, and faces with six equivalent NaNa8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pu by Materials Project

Na3Pu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Pu atoms. All Na–Na bond lengths are 3.63 Å. All Na–Pu bond lengths are 3.63 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pu atoms. All Na–Pu bond lengths are 4.19 Å. Pu is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Nb7WO20 by Materials Project

K5Na3Nb7WO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.10 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.88 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.17 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.40 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.25 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.16 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.42 Å. In the sixteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.83 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.10 Å. In the nineteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.19 Å. In the twentieth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.14 Å. There are twelve inequivalent Na1+ sites. In the first 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 2.36–3.00 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 2.32–2.90 Å. In the third 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 2.34–3.04 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the fifth 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 2.45–2.98 Å. In the sixth 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 2.36–2.99 Å. In the seventh 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 2.45–2.72 Å. In the eighth 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 2.45–2.95 Å. In the ninth 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 2.47–2.76 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 2.44–2.97 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 2.35–2.98 Å. In the twelfth 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 2.40–2.99 Å. There are twenty-eight inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.04–2.21 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.04–2.19 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Nb–O bond distances ranging from 2.06–2.14 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 2.05–2.12 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 1.96–2.19 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.16 Å. In the eighth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Nb–O bond distances ranging from 2.06–2.15 Å. In the ninth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the tenth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Nb–O bond distances ranging from 2.02–2.20 Å. In the eleventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.97–2.24 Å. In the twelfth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Nb–O bond distances ranging from 2.03–2.22 Å. In the thirteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.02 Å. In the fourteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the fifteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Nb–O bond distances ranging from 1.92–2.03 Å. In the sixteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.04 Å. In the seventeenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Nb–O bond distances ranging from 1.91–1.98 Å. In the eighteenth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the nineteenth Nb+4.29+ site, Nb+4.29+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.00 Å. In the twentieth Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the twenty-first Nb+4.29+ site, Nb+4.29+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Nb–O bond distances ranging from 1.95–2.00 Å. In the twenty-second Nb+4.29+ site, N

36 MATERIALS SCIENCE↗